Allyl cyclohexyl hexanoate
Basic information
- CAS
7493-66-5- Standard SMILES
C=CCOC(=O)CCCCCC1CCCCC1- InChIKey
MMVNCZIEXUKMHF-UHFFFAOYSA-N- Molecular formula
- C15H26O2
- Average molar mass
- 238.37 g/mol
- Monoisotopic mass
- 238.19328007
Overview
See also: Allyl cyclohexane hexanoate (annotation moved to); Allyl cyclohexylcaproate (annotation moved to).
Names & identifiers
- Preferred name
- Allyl cyclohexyl hexanoate
- IUPAC
- prop-2-enyl 6-cyclohexylhexanoate
- English name
- Cyclohexanehexanoic acid, 2-propenyl ester
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
ALLYL CYCLOHEXANEHEXANOATEAllyl cyclohexyl hexanoateAllyl cyclohexanecaproateCyclohexanehexanoic acid, 2-propenyl ester2-Propen-1-yl cyclohexanecaproateAllyl 6-cyclohexanehexanoateAllyl hexahydrophenylhexanoateCyclohexanehexanoic acid, allyl esterFEMA No. 2025SPW8K04M0VNSC-8255DTXSID90225907
Show more names
Allyl cvclohexanehexanoate
NSC 8255ALLYL CYCLOHEXANEHEXANOATE [FHFI]CYCLOHEXANEHEXANOIC ACID, 2-PROPEN-1-YL ESTERRefChem:554861DTXCID80148398616-171-57493-66-5prop-2-enyl 6-cyclohexylhexanoate
Database identifiers
- CAS
7493-66-5- PubChem CID
- 61406
- DTXSID
DTXSID90225907- UNII
- SPW8K04M0V
- EC Number
- 616-171-5
- Nikkaji
- J1.536.426B
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 217
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Boiling point
- 317.4 · 317.4±11.0 °C(Predicted)
- Density
- 0.923 · 0.923±0.06 g/cm3(Predicted)
- FEMA
- 2025 · 2025 | ALLYL CYCLOHEXANEHEXANOATE
- FLAVIS Number
- 9.492 · 09.492 | Allyl cyclohexanehexanoate
- Odor
- 100 % · at 100.00 %. fatty fruity
- Odor Type
- fatty
- JECFA Number
- 16 · 16
- LogP
- 5.71 · 5.71
- Substances Added to Food (formerly EAFUS)
- ALLYL CYCLOHEXANEHEXANOATE
- FDA UNII
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Cyclohexanehexanoic acid, 2-propenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanehexanoic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
DescriptionAllyl cyclohexanehexanoate has a weak fatty, fruity odor and is used as a flavoring agent or adjuvant.
Preparation methods
PreparationAllyl cvclohexanehexanoate is prepared by direct esterification of the acid with allyl alcohol.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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