Basic information
- CAS
106-30-9- Standard SMILES
CCCCCCC(=O)OCC- InChIKey
TVQGDYNRXLTQAP-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
Ethyl heptanoate is the fatty acid ethyl ester of heptanoic acid. It has a role as a metabolite. It is functionally related to a heptanoic acid.
Names & identifiers
- Preferred name
- Ethyl Heptanoate
- IUPAC
- ethyl heptanoate
- English name
- Ethyl heptanoate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
ETHYL HEPTANOATE106-30-9Ethyl enanthateOenanthic etherEthyl heptoateEthyl heptylateEthyl oenanthateHeptanoic acid, ethyl esterHEPTANOIC ACID ETHYL ESTERFEMA No. 2437DTXSID1040112NSC-8891
Show more names
FEMA 2441FEMA 2437Grape oilethyl hepanoate
45R404Y5X8DTXCID9020112CHEBI:86618RefChem:921299203-382-9941-655-0Aether oenanthicusEnanthylic ether
Database identifiers
- CAS
106-30-9- PubChem CID
- 7797
- DTXSID
DTXSID1040112- ChEMBL
CHEMBL3184220- ChEBI
CHEBI:86618- UNII
- 45R404Y5X8
- EC Number
- 203-382-9、941-655-0
- Nikkaji
- J2.856H
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 PropertiesDensity
FragrancesFragrance Ingredient (Ethyl heptanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.867-0.872
Flavoring AgentsEU Flavoring substances
Solubility
0.29 mg/mL
Slightly soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol
1ml in 3ml 70% ethanol (in ethanol)
Boiling Point
188.00 to 189.00 °C. @ 760.00 mm Hg
189 °C; 72% azeotrope at 98.5 °C
Melting Point-66.1 °C
Refractive Index
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 25% (417 of 1671) of reports.
Warning
H226 (72.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1671 reports by companies from 5 notifications to the ECHA C&L Inventory.
Warning
Hazard information
Regulatory Information
Chemical: Heptanoic acid, ethyl ester
Regulation (EC) No 1831/2003 (amended)
Heptanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanoic acid, ethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Ethyl enantate (EC: 203-382-9)
Ethyl heptanoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Heptanoic acid, ethyl ester: Human health tier I assessment
Hazard Classes and Categories
Flam. Liq. 3 (72.5%)
Skin Irrit. 2 (100%)
Safety data
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- MJ2087000
- ridadr
- UN 1993 / PGIII
- hs_code
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
U.S. Production2020: 2,088 lb
Consumer UsesFragrance
Household ProductsInformation on 19 consumer products that contain Ethyl Heptanoate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHeptanoic acid, ethyl ester: ACTIVE
Applications
DescriptionEthyl heptanoate is the ester resulting from the condensation of heptanoic acid and ethanol. It is used in the flavor industry because of its odor that is similar to grape.
OccurrenceReported found in apple, tangerine peel, grape, pineapple, strawberry, peas, hops beer, apricot, Vitis labrusca, cheeses, butter, milk, beer, cognac, brandy, whiskey, rum, grape wines, cocoa, filberts, olive, passion fruit, plums, corn oil and nectarines.
UsesIn the manufacture of liqueurs. Plays an important part in the formulation of raspberry, gooseberry, grape, cherry, apricot, currant, bourbon, and other artificial essences.
UsesEthyl heptanoate was used in a nickel nanoparticles-catalysed, transfer hydrogenation of olefins.
General DescriptionEthyl heptanoate, an aroma compound, was released from a series of sodium caseinate-stabilized, n-eicosane emulsions during the investigation of solid and liquid lipid droplet concentration.
Related reactions
2 records
Compound notes
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