3-Mercaptohexyl hexanoate
Basic information
- CAS
136954-22-8- Standard SMILES
CCCCCC(=O)OCCC(S)CCC- InChIKey
KVXKOWZLYWBURN-UHFFFAOYSA-N- Molecular formula
- C12H24O2S
- Average molar mass
- 232.38 g/mol
- Monoisotopic mass
- 232.14970118
Overview
3-Mercaptohexyl hexanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- 3-Mercaptohexyl hexanoate
- IUPAC
- 3-sulfanylhexyl hexanoate
- English name
- 3-Mercaptohexyl hexanoate
- Molecular formula
- C12H24O2S
- Molecular weight
- 232.38
Names & synonyms
3-Mercaptohexyl hexanoate136954-22-83-Thiohexyl caproate3-Mercaptohexyl caproateFEMA no. 38533-Mercaptohexyl hexanoate [FHFI]UNII-023W2KD2VXHexanoic acid, 3-mercaptohexyl ester023W2KD2VXDTXSID70869868RefChem:94546DTXCID60817772
Show more names
FEMA 38533-Mercaptohexyl hexanoate USP/EP/BP
(+-)-3-MERCAPTOHEXYL HEXANOATE3-MERCAPTOHEXYL HEXANOATE, (+-)-603-989-2KVXKOWZLYWBURN-UHFFFAOYSA-N3-Sulfanylhexyl hexanoate(+/-)-3-Mercaptohexyl hexanoate3-Mercaptohexyl hexanoate, (+/-)-C12H24O2S
Database identifiers
- CAS
136954-22-8、145937-76-4- PubChem CID
- 536987
- DTXSID
DTXSID70869868- ChEBI
CHEBI:173672- UNII
- 023W2KD2VX
- EC Number
- 603-989-2、918-831-0
- Nikkaji
- J1.544.203D
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.943-0.948
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in 50% heptane and ethanol, 10% triacetin
(in ethanol)
Boiling Point280 °C
Refractive Index1.4595-1.4695
Physical Descriptionclear liquid
Physicochemical properties
- Boiling point
- 307.6 · 307.6±25.0 °C(Predicted)
- Density
- 0.95 · 0.950±0.06 g/cm3(Predicted)
- FEMA
- 3853 · 3853 | 3-MERCAPTOHEXYL HEXANOATE
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% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
Uses3-Mercaptohexyl Hexanoate is a perfume compound.
Additional notes
DefinitionChEBI: 3-Mercaptohexyl hexanoate is a fatty acid ester.
Suppliers
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Related reactions
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Compound notes
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