Basic information
- CAS
136954-21-7- Standard SMILES
CCCC(=O)OCCC(S)CCC- InChIKey
TZNJKOLXWHXDAF-UHFFFAOYSA-N- Molecular formula
- C10H20O2S
- Average molar mass
- 204.33 g/mol
- Monoisotopic mass
- 204.11840105
Overview
3-Mercaptohexyl butyrate is a fatty acid ester.
Names & identifiers
- Preferred name
- 3-Mercaptohexyl butyrate
- IUPAC
- 3-sulfanylhexyl butanoate
- English name
- 3-Mercaptohexyl butyrate
- Molecular formula
- C10H20O2S
- Molecular weight
- 204.33
Names & synonyms
3-Mercaptohexyl butyrate136954-21-73-sulfanylhexyl butanoate3-Thiohexyl butyrate3-Thiohexyl butanoateFEMA no. 38523-Mercaptohexyl butyrate [FHFI]RGA574NASMButanoic acid, 3-mercaptohexyl esterDTXSID10869867RefChem:502931DTXCID00817771
Show more names
FEMA 38523-THIOHEXYLBUTANOATEHEXYL3-MERCAPTOBUTANOATE3-MERCAPTOHEXYL BUTYRATE USP/EP/BP
(+-)-3-MERCAPTOHEXYL BUTYRATE3-MERCAPTOHEXYL BUTYRATE, (+-)-603-988-7924-791-53-Mercaptohexyl butanoate(+/-)-3-Mercaptohexyl butyrate3-Mercaptohexyl butyrate, (+/-)-MFCD08457873
Database identifiers
- CAS
136954-21-7- PubChem CID
- 537754
- DTXSID
DTXSID10869867- ChEBI
CHEBI:165640- UNII
- RGA574NASM
- EC Number
- 603-988-7、924-791-5
- Nikkaji
- J676.706K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 137
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.960-0.965
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in ethanol and heptane
(in ethanol)
Boiling Point
196.00 °C. @ 760.00 mm Hg
196 °C
Refractive Index1.459-1.469
Physical Descriptionclear liquid
Physicochemical properties
- Boiling point
- 272.9 · 272.9±23.0 °C(Predicted)
- Density
- 0.966 · 0.966±0.06 g/cm3(Predicted)
- FEMA
- 3852 · 3852 | 3-MERCAPTOHEXYL BUTYRATE
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 97.8% (90 of 92) of all reports.
Not Classified
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS02
- Hazard statements
- H224-H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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
Applications
OccurrenceReported found in yellow passion fruit.
Suppliers19 total
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
BOC Sciences[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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