Basic information
- CAS
6938-45-0- Standard SMILES
CCCCCC(=O)OCc1ccccc1- InChIKey
HRSXWUSONDBHSP-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- Benzyl hexanoate
- IUPAC
- benzyl hexanoate
- English name
- Benzyl hexanoate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
BENZYL HEXANOATEBenzyl caproateHexanoic acid, phenylmethyl esterBenzyl n-hexanoateUNII-U7PS33DRSKU7PS33DRSKHexanoic acid, benzyl esterEINECS 230-068-9NSC 53964NSC-53964AI3-06077BENZYL HEXANOATE [FHFI]
Show more names
FEMA 4026Benzyl hexanoate, ≥97%Phenylmethyl hexanoateHexanoic acid benzyl ester
FEMA NO. 4026DTXSID60219474Benzyl hexanoic acidRefChem:118872DTXCID80141965230-068-9HRSXWUSONDBHSP-UHFFFAOYSA-N6938-45-0
Database identifiers
- CAS
6938-45-0- PubChem CID
- 23367
- DTXSID
DTXSID60219474- UNII
- U7PS33DRSK
- EC Number
- 230-068-9
- Nikkaji
- J141.581F
Properties
Computed structural properties
- XLogP
- 3.9
- 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
- 171
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Benzyl hexanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.980-0.990
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point270-272 °C
Refractive Index1.480-1.490
Physical DescriptionColourless to pale yellow liquid; Green apricot fruity gardenia and jasmine aroma
Physicochemical properties
- Boiling point
- 278 ℃ · 278℃
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% (91 of 91) of all reports.
Not Classified
Aggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexanoic acid, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Applications
OccurrenceReportedly present in passion fruit and juice (Passiflora edulis L.).
UsesBenzyl hexanoate is occasionally used in perfumes for modifying effect in Jasmin, Gardenia, Tuberose, Lily, etc. usually in combination with lower alifatic esters of Benzyl alcohol. Used in flavor compositions, mainly as a modifier, in imitation Pineapple, Apricot, etc. and in Tutti-frutti flavor.
UsesBenzyl hexanoate is by direct esterification of Benzyl alcohol with Hexanoic acid under azeotropic conditions.
Preparation methods
PreparationPrepared by reaction of benzyl alcohol with hexanoic acid in the presence of catalyst, methansulfonic acid.
Suppliers34 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
4 records
Compound notes
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