Geranyl acetate - ≥95% , CAS No.105-87-3

CAS: 105-87-3 Cat. No.: G107620 Formula: C₁₂H₂₀O₂ Molecular Weight: 196.29 EC Number: 203-341-5

GRADE & PURITY ≥95%

Synonyms

2, 3,7-dimethyl-, acetate,(E)- | 3,7-dimethyl-2-trans,6-octadienyl acetate | CHEBI:88568 | Geranyl acetate A | (2E)-geranyl acetate | 1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv. | CAS-105-87-3 | G0028 | MLS002152904 | 3,7-Dimethyloctyl acetate,

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2, 3,7-dimethyl-, acetate,(E)- | 3,7-dimethyl-2-trans,6-octadienyl acetate | CHEBI:88568 | Geranyl acetate A | (2E)-geranyl acetate | 1-Octanol, 3,7-dimethyl-, acetate, tetradehydro deriv. | CAS-105-87-3 | G0028 | MLS002152904 | 3,7-Dimethyloctyl acetate,

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504760583
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760583
• Canonical Smiles: CC(=CCCC(=CCOC(=O)C)C)C
• IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] acetate
• InChIKey: HIGQPQRQIQDZMP-DHZHZOJOSA-N
• INCHI: 1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+
• Isomeric SMILES: CC(=CCC/C(=C/COC(=O)C)/C)C
• WGK Germany: 1
• RTECS: RG5920000
• Molecular Weight: 196.29
• Reaxy-Rn: 8406666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8406666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Acyclic monoterpenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Monoterpenoid - Acyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• External Descriptors: Wax monoesters

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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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Lymphoblastoid cell (5959 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Tetranychus urticae (2600 Activities)

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Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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Trpm8 Transient receptor potential cation channel subfamily M member 8 (889 Activities)

Discover Target: Trpm8

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Bursaphelenchus xylophilus (372 Activities)

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Leptinotarsa decemlineata (1161 Activities)

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Tribolium castaneum (596 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix in water.
• Refractive Index: 1.461
• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104 °C
• Boil Point(°C): 138°C
• Molecular Weight: 196.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 196.146 Da
• Monoisotopic Mass: 196.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105-87-3, the molecular formula is C12H20O2, and the molecular weight is 196.29 g/mol. InChIKey HIGQPQRQIQDZMP-DHZHZOJOSA-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.