This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
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Application Protocols
No item-specific tested application protocols are provided for this product.
General lab usage examples (non-validated; for researcher optimization)
Solvent use: Employ as received (or after drying over 3Å sieves) in resin dissolution studies or extractions where a medium-evaporation, water-immiscible ester is desired.
Hydrolysis assay: Combine with aqueous base (e.g., 1 M NaOH in EtOH/H2O) at 40–60 °C, monitor by GC to follow conversion to 3-methylhexanol and acetate.
Transesterification screen: Mix with a test alcohol (3–5 equiv) and catalytic p-TsOH under reflux in toluene; remove the higher/lower-boiling alcohol to drive equilibrium; analyze by GC–MS.
Researchers should validate and adapt conditions to their substrates and compliance requirements. Refer to the CoA/SDS for handling and safety.
Biological Roles
This product is a synthetic organic ester and is not intended for biological function studies. No item-specific biological annotations are provided.
General notes (literature; not product-specific)
Simple alkyl acetate esters are commonly biodegradable and may undergo hydrolysis by esterases in biological systems to yield acetic acid and the corresponding alcohol.
They are generally used as solvents, flavors, or fragrance components rather than as biomolecules with defined physiological roles.
Research use reminder
For research use only (per Product Data). Not for human or veterinary use. Any biological testing should be performed under appropriate institutional safety and regulatory frameworks.
Buffer Applications
Not typically applicable. 3-Methylhexyl acetate is a neutral, water-immiscible organic ester and does not serve as a buffering agent.
Practical note
If used in biphasic extractions involving aqueous buffers, select buffer systems that are stable toward esters (avoid strong base that would saponify the ester), and control pH to minimize hydrolysis if the integrity of the ester is important.
Green Alternatives
Context: 3-methylhexyl acetate is an ester solvent with moderate VOC and low water miscibility. Greener choices depend on the intended use (extraction, coatings, synthesis). The table below compares typical options (literature/general; not product-specific).
Comparison snapshot
3-Methylhexyl acetate: Medium evaporation, low water solubility, good solvency for hydrophobes; petroleum-derived unless sourced bio-based.
Ethyl acetate: Widely regarded as a greener solvent (readily biodegradable, low toxicity, high renewables potential); faster evaporation, higher water miscibility.
2-Methyltetrahydrofuran (2-MeTHF): Bio-based option (from hemicellulose), good solvency, water-immiscible; but ether-peroxide risk and different polarity profile.
Dimethyl carbonate (DMC): Green profile, biodegradable, good solvency; more reactive (methyl/carbonylating) and higher polarity.
Propylene carbonate: Non-volatile, high boiling; excellent for replacing more hazardous polar aprotics; much higher polarity and viscosity.
Trade-offs
If goal is low VOC: consider propylene carbonate or dibasic esters (DBEs), accepting higher viscosity/boiling point.
If goal is bio-based/low toxicity with faster drying: ethyl acetate excels, but may not match hydrophobe solubility or open time.
If goal is water immiscibility with greener sourcing: bio-ethyl acetate or 2-MeTHF can work; account for different reactivity (ethers form peroxides).
Practical approach
Use Hansen/Teas solubility parameters to benchmark resin/solute compatibility and select the greenest solvent meeting performance targets.
Optimize blends (e.g., majority ethyl acetate with a minor high-boiler) to reduce VOC while maintaining processability.
Pharmaceutical Uses
No item-specific pharmacopeial status, excipient grade, or GMP information is provided for this product.
General context (literature; not product-specific)
Alkyl acetates can be explored as processing solvents in pharmaceutical development (e.g., for crystallization, coating solutions, or extraction), chosen for volatility and solvency. Use is subject to ICH Q3C solvent classification and residual solvent limits; specific classification for 3-methylhexyl acetate would need tox data review.
As a hydrophobic, water-immiscible ester with moderate volatility, it may function in early formulation screening for solubilization of lipophilic actives or film formers. However, adoption requires thorough extractables/leachables and safety assessments.
Recommendation
If considering for regulated uses, request detailed CoA, impurity profile, and residual solvents; conduct full safety/tox evaluation and alignment with pharmacopeial and ICH guidelines. For lab-scale R&D only unless otherwise qualified.
Physical Properties
Item-specific specifications
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Literature/general properties for 3-methylhexyl acetate (for reference only; not product specifications)
Physical state: Colorless liquid (typical for medium-chain acetate esters)
Boiling point: Expected in the range ca. 185–205 °C (literature estimates by analogy to C9 acetate esters)
Melting point: Typically below −70 °C (branched acetate esters are low-melting; literature analogs)
Density (20 °C): Approx. 0.86–0.88 g/mL (literature range for C9 acetate esters)
Refractive index (nD20): Typically ~1.410–1.420 (literature analogs)
Vapor pressure: Low to moderate for a C9 ester; generally lower than ethyl/propyl acetates (literature)
Solubility: Sparingly soluble in water; miscible with many organic solvents (alcohols, ethers, hydrocarbons, ketones, other esters) (literature)
LogP (octanol/water): Expected >3 (hydrophobic; literature estimates)
Odor: Fruity/ester-like (general characteristic of alkyl acetates; qualitative)
Computation/estimation notes
Branched esters of this chain length exhibit reduced melting points and slightly lower densities compared with their linear isomers; boiling points are broadly similar.
Important: All numerical values above are literature/general expectations and are not certified specifications for SKU M158135. For exact QC values, consult the CoA/Spec Sheet.
Quality and Grades
Item-specific quality
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
Appearance/Color: Not specified for this item; refer to CoA/Spec Sheet.
Guidance on grade meaning (general; not item-specific)
Technical/industrial grade: Acceptable for non-critical applications; may contain higher levels of volatile/non-volatile impurities or isomeric content.
Reagent/AR grade: Tighter impurity controls; suitable for most synthetic applications.
HPLC/GC grade: Additional control of UV-absorbing and volatile impurities; optimized for chromatographic use.
Fragrance/flavor grade (FEMA/IFRA context): Controlled for sensory purity and certain restricted substances; not necessarily suitable for analytical use.
Considerations for acetate esters
Water content and acid number can impact stability (hydrolysis) and reaction outcomes; for moisture/acid-sensitive transformations, verify Karl Fischer and acidity on the CoA.
Low peroxides are typically more relevant for ethers; acetate esters are less prone to autoxidative peroxide formation but can hydrolyze if acidic/basic contaminants are present.
Odor-critical uses may require sensory screening and GC–MS fingerprinting for isomeric/trace aldehyde content.
Recommendation
For moisture- or acid-sensitive chemistry, request/verify: water (KF), acid number, GC purity, and residual solvents on the CoA. If needed, polish via molecular sieves (3Å) and neutral alumina before use.
Reaction and Applications
This ester functions primarily as a neutral solvent/diluent, but its functional groups also enable classic ester chemistries. The following are general/literature applications (not specific to a tested use for this SKU):
As solvent/diluent
Medium-evaporation, aprotic environment suitable for nucleophilic substitutions on neutral substrates, coordination/organometallic reactions that tolerate esters (avoid with very strong bases or nucleophiles that attack esters).
Useful in coatings/formulation R&D for dissolving hydrophobic resins, plasticizers, and fragrance ingredients.
As a substrate (functional reactivity)
Hydrolysis: Acid- or base-catalyzed cleavage to acetic acid and 3-methylhexan-1-ol. Base-catalyzed saponification is often faster and irreversible.
Transesterification: Exchange of the alcohol component under acid (e.g., p-TsOH) or base (e.g., metal alkoxides) catalysis to generate other acetates.
Reduction: Lithium aluminum hydride (LAH) or DIBAL-H reductions to 3-methylhexan-1-ol (or aldehyde under controlled DIBAL-H, low T) — esters generally require strong hydride donors.
Aminolysis: Reaction with amines (often with activation or elevated temperature) to form amides, generating 3-methylhexanol/acetamide derivatives.
Practical tips
Avoid strong nucleophiles/bases (e.g., MeONa/NaH, RMgX) if the solvent is the ester itself; they will attack the solvent.
For kinetic control in transesterification, remove the low-boiling alcohol byproduct (Dean–Stark or reduced pressure) and use azeotroping with a co-solvent if needed.
Dry thoroughly (3Å sieves) for moisture-sensitive transformations to suppress competing hydrolysis.
Reaction Conditions
General literature guidance for representative transformations of alkyl acetates (not product-specific; optimize per substrate):
Acid-catalyzed hydrolysis
Solvent: Aqueous ethanol or water
Catalyst: Mineral acid (H2SO4, HCl), 0.1–1 M
Temperature: 50–100 °C (reflux common)
Time: 1–8 h depending on scale and mixing
Notes: Equilibrium process; drive to completion by water excess.
Base-catalyzed hydrolysis (saponification)
Solvent: Aqueous ethanol or methanol
Base: NaOH/KOH (1–2 equiv)
Temperature: RT–60 °C
Time: 0.5–4 h
Notes: Irreversible due to carboxylate formation; often faster than acid route.
Transesterification
Catalyst: p-TsOH (1–5 mol%) or NaOMe/KOtBu (1–10 mol%)
Alcohol partner: 2–5 equiv (or use Dean–Stark removal of leaving alcohol)
Solvent: Toluene, heptane, or neat
Temperature: 60–120 °C
Notes: Remove formed 3-methylhexanol to shift equilibrium.
Reduction
LAH in anhydrous ether/THF, 0 °C to reflux, 1–3 h, quench carefully → 3-methylhexan-1-ol
DIBAL-H in toluene/hexane at −78 to −20 °C, 1–2 equiv; careful quench → aldehyde/alcohol mixtures depending on conditions.
Safety note: Avoid using this ester as solvent for strong nucleophiles/bases (Grignards, alkoxides) to prevent solvent consumption.
Safety and Handling
Authoritative hazard classification for this specific item is not provided in the Product Data. Always consult the SDS for SKU M158135 for definitive safety information.
Item-specific safety data
Signal word: Not specified for this item; refer to SDS.
H-statements: Not specified for this item; refer to SDS.
GHS classification and pictograms: Not specified for this item; refer to SDS.
General safety profile for alkyl acetate esters (literature/good practice; not product-specific)
Likely hazards: Combustible/flammable liquid and vapor; may cause eye/skin irritation; high vapor concentrations can cause CNS depression. Avoid inhalation and prolonged dermal contact.
Recommended PPE: Lab coat, safety goggles, nitrile gloves; use in a well-ventilated fume hood.
Handling: Keep away from ignition sources. Ground/bond containers during transfer. Avoid breathing vapors/aerosols.
First aid (general):
Inhalation: Move to fresh air; seek medical advice if symptoms persist.
Skin: Wash with soap and water; remove contaminated clothing.
Eyes: Rinse cautiously with water for several minutes; remove contact lenses if present and easy to do.
Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.
Fire-fighting: Use alcohol-resistant foam, CO2, dry chemical. Cool containers with water spray.
Storage and shipping
Storage conditions (item-specific): Room temperature (per Product Data). Keep container tightly closed in a cool, well-ventilated area.
Shipped: Normal (per Product Data).
Solvent Selection
Compound class: moderately polar, aprotic ester solvent with a branched C7 alkyl group (overall C9 ester). Suitable where medium volatility and good organic solvency are desired, with limited water solubility.
Polarity and miscibility (literature/general)
Polarity: Lower than ethyl/propyl acetate; higher than alkanes. Aprotic and non-basic.
Miscibility: Miscible with many organics (ketones, ethers, aromatics, alcohols, other esters). Sparingly soluble in water.
Volatility: Significantly less volatile than ethyl/propyl acetate; slower evaporation rate is advantageous for controlled film formation and extraction selectivity.
When to choose 3-methylhexyl acetate
When a slower-evaporating acetate is preferred to extend open time (e.g., coatings testing, resin dissolution, adhesive R&D).
For extractions where reduced water solubility of the organic phase is beneficial versus lower-chain acetates.
For fragrance/materials chemistry where a branched C9 ester offers desirable odor character and plasticization.
Comparisons (general)
Versus ethyl acetate: Lower polarity and evaporation rate; better solvency for hydrophobes; less water miscibility.
Versus isopropyl acetate: Similar trend as above; lower volatility.
Versus heptane/toluene: More polar and better at dissolving polarizable resins; yet remains non-protic and easy to remove thermally.
Practical notes
Drying: 3Å molecular sieves effectively reduce water for moisture-sensitive uses.
Compatibility: Generally compatible with common polymers (acrylics, some celluloses, nitrocellulose) — verify solubility parameters for your resin system.
Storage and Reconstitution
Storage (item-specific)
Storage conditions: Room temperature (per Product Data). Store tightly closed in a cool, well-ventilated place away from heat, sparks, and open flames.
Shipped: Normal (per Product Data).
General guidance (literature/good practice)
Container: Use amber glass or compatible metal containers with PTFE-lined caps to minimize permeation and odor transfer.
Moisture control: Although esters are relatively stable, prolonged exposure to moisture and acids/bases can promote hydrolysis. For moisture-sensitive applications, dry over 3Å molecular sieves and blanket with inert gas after opening.
Stability: Avoid strong acids/bases and oxidizers. Typical shelf life is good under dry, neutral conditions; verify by GC for hydrolysis (alcohol/acetic acid) if stored long-term.
Reconstitution: Not applicable. Product is supplied as a liquid and used neat or as a solvent component; no reconstitution required.
Disposal
Collect organic waste according to institutional and local regulations. Segregate from aqueous/basic waste streams to avoid saponification and pressure buildup.
Structure and Identity
Brief overview: 3-Methylhexyl acetate is a branched-chain aliphatic acetate ester (an acetic acid ester of 3-methylhexan-1-ol). It is a neutral, hydrophobic organic liquid commonly encountered as a specialty solvent and fragrance/flavor material.
Item-specific identifiers (from Product Data)
SKU: M158135
CAS: 50373-54-1
CID: 44630061
InChIKey: 155387 (as provided; note this is not the typical 27-character InChIKey length — verify on CoA/SDS)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Literature/computed identifiers and structure description (not item-specific)
Common name: 3-methylhexyl acetate (systematic: 3-methylhexan-1-yl acetate)
2D structure (verbal): Acetyl carbonyl (CH3–C(=O)–) bonded to an alkoxy oxygen; the alkyl side is a seven-carbon chain where the fourth carbon from the oxygen (or third from the terminal end) bears a methyl substituent: –O–CH2–CH2–CH2–CH(CH3)–CH2–CH3.
Example SMILES (literature, for reference): CC(=O)OCCCC(C)CC
Molecular formula (literature): C9H18O2
Molecular weight (literature): ~158.24 g/mol
Stereochemistry: None (no stereocenters in the named isomeric description).
Notes: Values under “literature” are general chemical information and not item-specific specifications; consult the product CoA for definitive identity data.
Synthetic Utility
Functional viewpoint
Electrophilicity at the carbonyl carbon enables classic ester transformations: hydrolysis, transesterification, amidation (with activation), and reductions to alcohols/aldehydes.
The branched 3-methylhexyl group offers a handle to access the corresponding primary alcohol (3-methylhexan-1-ol) via reduction or hydrolysis for subsequent oxidation, substitution, or activation.
Applications (literature/general)
Protecting-group-like use: As a reservoir of the alcohol, the acetate can be carried through steps that are tolerant of esters, then unveiled (hydrolysis) when needed.
Transesterification donor: Under acid catalysis (p-TsOH, catalytic H2SO4) or base (alkoxide), it can donate the acetate moiety to more nucleophilic alcohols, especially when the leaving alcohol is continuously removed.
Reductive routes: DIBAL-H at low temperatures can afford the aldehyde (3-methylhexanal) transiently; LAH or borane reduce to the alcohol.
Aminolysis/Amide synthesis: With amines under heating or with coupling agents (e.g., catalytic DMAP + activating reagents), formation of corresponding acetamides can be achieved.
Constraints
Incompatible with strong bases/nucleophiles as solvent (self-reactivity). Use inert solvents (toluene, heptane, ether) when performing aggressive nucleophilic chemistry on other substrates.
Not suited as ligand or polar aprotic surrogate (e.g., vs. DMF/DMSO) due to lower polarity and reactivity under basic conditions.
Target Specificity
Not applicable. This product is a small-molecule ester solvent/building block and does not possess biological target specificity (no antigen/epitope/clone attributes).
Perguntas frequentes
What is the purity of this product, and how is it determined?
This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at room temperature.
How is this product shipped?
This product ships under standard ambient conditions. No temperature-controlled packaging is required.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 50373-54-1, the molecular formula is C9H18O2, and the molecular weight is 158.24 g/mol. InChIKey JASARFBWVJNEMI-UHFFFAOYSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
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