Basic information
- CAS
112-06-1- Standard SMILES
CCCCCCCOC(C)=O- InChIKey
ZCZSIDMEHXZRLG-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
Heptyl acetate is a colorless liquid. (USCG, 1999)
Names & identifiers
- Preferred name
- Heptyl acetate
- IUPAC
- heptyl acetate
- English name
- HEPTYL ACETATE
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Heptyl acetateHeptanyl acetateAcetic acid, heptyl ester1-Heptyl acetateN-HEPTYL ACETATEAcetate C-7n-Heptyl ethanoateHeptyl ethanoateAcetic acid n-heptyl estern-Heptyl acetate (natural)Heptanol acetateFEMA No. 2547
Show more names
1-Ethylpentyl acetateheptylFEMA 2547acetatec-7Heptylacetatn-Heptylacetat1-heptylacetate
EINECS 203-932-8DTXSID9047124NSC 3833NSC-3833BRN 1752297UNII-6551B78I5UAI3-020726551B78I5U
Database identifiers
- CAS
112-06-1- PubChem CID
- 8159
- DTXSID
DTXSID9047124- ChEMBL
CHEMBL2228455- ChEBI
CHEBI:165651- UNII
- 6551B78I5U
- EC Number
- 203-932-8
- Nikkaji
- J33.459F
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 99.7
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Heptyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.875 (USCG, 1999) - Less dense than water; will float
0.87505(15 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, ether; insoluble in water
(in ethanol)
Flash Point154 °F (USCG, 1999)
Boiling Point
378.5 °F at 760 mmHg (USCG, 1999)
192.00 to 193.00 °C. @ 760.00 mm Hg
192 °C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 99.4% (317 of 319) of all reports.
Not Classified
Aggregated GHS information provided per 319 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Acetic acid, heptyl ester
Regulation (EC) No 1831/2003 (amended)
Heptyl acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Acetic acid, heptyl ester: Human health tier I assessment
DOT LabelCombustible Liquid
Fire HazardsSpecial Hazards of Combustion Products: When heated to decomposition, it emits acrid smoke and fumes. (USCG, 1999)
Health HazardsMay be harmful by inhalation, ingestion or skin absorption. Irritating to eyes, skin, and mucous membrane. (USCG, 1999)
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
HEPTYL ACETATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationAcetic acid, heptyl ester: ACTIVE
Applications
DescriptionHeptyl acetate has a pleasant odor suggestive of pear (rose) and a sweet apricot-like taste. May be synthesized from n-heptyl alcohol and acetyl chloride in ether solution in the presence of magnesium dust.
OccurrenceHeptyl alcohol has been reported found in the essential oil of Litsea zeylanica; the corresponding ester has not yet been identifed among the constituents of essential oils Also reported found in fresh apple, apricot, banana, citrus peel oils, melon, pear, plum, Japanese plum, quince, ginger, blue cheese, beef fat, beer, rum, malt whiskey and sparkling wine
UsesArtificial fruit essences.
General DescriptionColorless liquid.
Preparation methods
PreparationFrom n-heptyl alcohol and acetyl chloride in ether solution in the presence of magnesium dust.
Upstream & downstream products
Upstream raw materials
Related reactions
2 records
Compound notes
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