Basic information
- CAS
7493-69-8- Standard SMILES
C=CCOC(=O)C(CC)CC- InChIKey
NBKXNUWCFMZFMM-UHFFFAOYSA-N- Molecular formula
- C9H16O2
- Average molar mass
- 156.22 g/mol
- Monoisotopic mass
- 156.11502975
Overview
2-Propenyl 2-ethylbutanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Allyl 2-ethylbutyrate
- IUPAC
- prop-2-enyl 2-ethylbutanoate
- English name
- Allyl 2-ethylbutyrate
- Molecular formula
- C9H16O2
- Molecular weight
- 156.22
Names & synonyms
ALLYL 2-ETHYLBUTYRATE2-Propenyl 2-ethylbutanoateAllyl 2-ethyl butyrateButanoic acid, 2-ethyl-, 2-propenyl ester2-Propenyl 2-ethylbutyrateprop-2-en-1-yl 2-ethylbutanoateFEMA No. 2029UNII-T7177XGV3QButanoic acid, 2-ethyl-, 2-propen-1-yl esterT7177XGV3QAllyl 2-ethylbutanoateButyric acid, 2-ethyl-, 2-propenyl ester
Show more names
FEMA 2029ALLYL 2-ETHYLBUTYRATE 98+%prop-2-enyl 2-ethylbutanoateAllyl 2-ethylbutyrate USP/EP/BP2-Ethylbutanoate-2-propene ester2-Ethylbutanoic acid allyl ester2-ethyl-butanoicaci2-propenylester
EINECS 231-332-6NSC 32637NSC-32637AI3-24767DTXSID50864078ALLYL 2-ETHYLBUTYRATE [FHFI]RefChem:110852DTXCID40812629
Database identifiers
- CAS
7493-69-8- PubChem CID
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.882-0.887
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water, soluble in ethanol, and miscible with essential oils and flavour materials
(in ethanol)
Boiling Point165-167 °C
Melting Point165 - 167 °C
Refractive Index1.422-1.427
Physical Description
Solid
Colourless liquid with an oily fruity odour
Physicochemical properties
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 69.5% (89 of 128) of all reports.
Warning
H226 (30.5%): 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 128 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 2-ethyl-, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 2-ethyl-, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (30.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16-29-33
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H226
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 2-ethyl-, 2-propen-1-yl ester: ACTIVE
Applications
DescriptionAllyl-2-ethylbutyrate has an oily fruity odor.. Used as a flavor enhancer, flavoring agent or adjuvant.
UsesThis material Allyl 2-ethylbutyrate could find use in flavors for imitation Apricot, Peach, Pineapple, Cherry and many other fruit flavors. Its peculiar aroma limits its use concentration to mere traces in the composition.
Preparation methods
PreparationBy prolonged heating of 2-ethylbutyric acid (sodium salt) with allyl bromide in xylene; by direct esterification of the acid with allyl alcohol.
Upstream & downstream products
Upstream raw materials
Suppliers10 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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