Allyl cyclohexanebutyrate
Basic information
- CAS
7493-65-4- Standard SMILES
C=CCOC(=O)CCCC1CCCCC1- InChIKey
SIIAEMSHVLJRHI-UHFFFAOYSA-N- Molecular formula
- C13H22O2
- Average molar mass
- 210.31 g/mol
- Monoisotopic mass
- 210.16197994
Overview
2-Propenyl cyclohexanebutanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Allyl cyclohexanebutyrate
- IUPAC
- prop-2-enyl 4-cyclohexylbutanoate
- English name
- Allyl cyclohexanebutyrate
- Molecular formula
- C13H22O2
- Molecular weight
- 210.31
Names & synonyms
ALLYL CYCLOHEXANEBUTYRATE7493-65-4Allyl 4-cyclohexylbutyrateCyclohexanebutanoic acid, 2-propenyl esterAllyl hexahydrophenylbutyrateallyl cyclohexyl butyrateCyclohexanebutyric acid, allyl esterFEMA No. 20242-Propen-1-yl cyclohexanebutyrate9JIF47RD7BCyclohexanebutanoic acid, 2-propen-1-yl esterDTXSID8064721
Show more names
ALLYLCYCLOHEXYLBUTYRATEALLYL4-CYCLOHEXYLBUTYRATEprop-2-enyl4-cyclohexylbutanoateALLYL CYCLOHEXANEBUTYRATE USP/EP/BP
ALLYL CYCLOHEXANE BUTYRATE [FHFI]allyl cyclohexane butyrateRefChem:554859DTXCID8047719616-169-4prop-2-enyl 4-cyclohexylbutanoate2-Propenyl cyclohexanebutanoateallyl 4-cyclohexylbutanoate
Database identifiers
- CAS
7493-65-4- PubChem CID
- 61405
- DTXSID
DTXSID8064721- ChEBI
CHEBI:167959- UNII
- 9JIF47RD7B
- EC Number
- 616-169-4
- Nikkaji
- J421.862K
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 193
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.943-0.949
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water, soluble in ethanol, essential oils and flavour chemicals
(in ethanol)
Boiling Point
104.00 °C. @ 1.00 mm Hg
104 °C (1 mm Hg)
Refractive Index1.4608 (20.5 °C)
Physical DescriptionColourless liquid with a fatty pineapple odour
Physicochemical properties
- Boiling point
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 100% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexanebutanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanebutanoic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationCyclohexanebutanoic acid, 2-propen-1-yl ester: ACTIVE
Applications
DescriptionA liquid with pineapple-like aroma. It is used as a flavoring agent or adjuvant.
Preparation methods
PreparationProduced by direct esterification of Allyl alcohol with Cyclohexane butyric acid under azeotropic conditions.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 2-Propenyl cyclohexanebutanoate is a fatty acid ester.
Suppliers
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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