5-Methylhexanoic Acid - ≥98% , CAS No.628-46-6

CAS: 628-46-6 Cat. No.: M158389 Formule: C₇H₁₄O₂ Poids moléculaire: 130.19 Numéro CE: 613-089-1

GRADE & PURITY ≥98%

Synonyms

LS-13345 | FT-0676256 | 5-METHYLHEXANOIC ACID [FHFI] | N1AK4X34C2 | UNII-N1AK4X34C2 | 5-(4-Nitro-phenyl)-isoxazole-3-carboxylicacid | BRN 1744722 | EN300-223522 | Q27284388 | Z426022098 | FEMA 3572 | LMFA01020083 | NCGC00255754-01 | 5-METHYLHEXANOICACID |

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Ion-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column, high sensitive conductimetric detection is achieved with 5-methylhexanoic acid as eluent.

Specifications

Synonymes

LS-13345 | FT-0676256 | 5-METHYLHEXANOIC ACID [FHFI] | N1AK4X34C2 | UNII-N1AK4X34C2 | 5-(4-Nitro-phenyl)-isoxazole-3-carboxylicacid | BRN 1744722 | EN300-223522 | Q27284388 | Z426022098 | FEMA 3572 | LMFA01020083 | NCGC00255754-01 | 5-METHYLHEXANOICACID |

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488181632

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181632

Sourires canoniques

CC(C)CCCC(=O)O

IUPAC Name

5-methylhexanoic acid

InChIKey

MHPUGCYGQWGLJL-UHFFFAOYSA-N

INCHI

1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

Isomères SMILES

CC(C)CCCC(=O)O

RTECS

MO8400900

Poids moléculaire

130.19

Reaxy-Rn

1744722

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744722&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Branched fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• External Descriptors: Branched fatty acids

Data sources

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.

DOI: 10.1186/s13321-016-0174-y

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in water.
• Indice de réfraction: 1.42
• Point d'éclair (°C): 102 °C
• Point d'ébullition (°C): 216°C
• Poids moléculaire: 130.180 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 86.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 628-46-6, the molecular formula is C7H14O2, and the molecular weight is 130.19 g/mol. InChIKey MHPUGCYGQWGLJL-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.