Basic information
- CAS
7493-68-7- Standard SMILES
C=CCOC(=O)CCCCC1CCCCC1- InChIKey
NDXGAVFJHHVIQN-UHFFFAOYSA-N- Molecular formula
- C14H24O2
- Average molar mass
- 224.34 g/mol
- Monoisotopic mass
- 224.17763
Overview
2-Propenyl cyclohexanepentanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Allyl cyclohexanevalerate
- IUPAC
- prop-2-enyl 5-cyclohexylpentanoate
- English name
- Cyclohexanepentanoic acid, 2-propenyl ester
- Molecular formula
- C14H24O2
- Molecular weight
- 224.34
Names & synonyms
7493-68-7Allyl cyclohexanevalerateAllyl 5-cyclohexylpentanoateCyclohexanepentanoic acid, 2-propenyl ester2-Propenyl cyclohexanepentanoateAllyl cyclohexylvalerateAllyl hexahydrophenylvalerate2-Propen-1-yl cyclohexanevalerate2-Propen-1-yl cyclohexanepentanoateFEMA No. 2027UNII-BWA3BL8KX5BWA3BL8KX5
Show more names
ALLYLCYCLOHEXYLVALERATECyclohexyl pent-4-enoateprop-2-enyl5-cyclohexylpentanoateCyclohexanepentanoic acid, 2-propen-1-yl esterCyclohexanepentanoic acid, 2-propenyl ester USP/EP/BPAllyl cyclohexane valerate United States Pharmacopeia (USP) Reference Standard
ALLYL CYCLOHEXANEPENTANOATEPROP-2-EN-1-YL 5-CYCLOHEXYLPENTANOATECyclohexanevaleric acid, allyl esterAllyl cyclohexane valerateDTXSID50225908ALLYL CYCLOHEXANEVALERATE [FHFI]ALLYL CYCLOHEXANE VALERATE [USP-RS]ALLYL CYCLOHEXANE VALERATE (USP-RS)
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.942-0.947
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water, soluble in ethanol, essential oils and flavour materials, and poorly soluble in propylene glycol
(in ethanol)
Boiling Point
119.00 °C. @ 1.00 mm Hg
119 °C (1mm Hg)
Refractive Index1.4605 (22 °C)
Physical DescriptionColourless liquid with a pineapple/mixed fruity odour
Physicochemical properties
Safety & regulation
Hazard information
Regulatory Information
Chemical: Cyclohexanepentanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanepentanoic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- WGK 3
- hs_code
- 2915600000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
DescriptionAllyl cyclohexanevalerate has a characteristic fruital (peach, apricot, apple) aroma and is used as a flavoring agent or adjuvant.
UsesAllyl cyclohexane valerate USP reference standard, intended for use in specified quality tests and assays as specified in the USP compendia.
Preparation methods
PreparationBy direct esterification in the presence of benzene.
Upstream & downstream products
Upstream raw materials
Suppliers12 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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