Basic information
- CAS
51755-72-7- Standard SMILES
CCCC(S)CC=O- InChIKey
MMODARXIJRCRGL-UHFFFAOYSA-N- Molecular formula
- C6H12OS
- Average molar mass
- 132.23 g/mol
- Monoisotopic mass
- 132.06088618
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Mercaptohexanal
- IUPAC
- 3-sulfanylhexanal
Names & synonyms
3-Mercaptohexanal51755-72-7Hexanal, 3-mercapto-FEMA No. 45857YS9XL4686RefChem:945443-sulfanylhexanal(+-)-3-Mercaptohexanal3-Mercaptohexanal, (+-)-UNII-7YS9XL4686SCHEMBL1696594DTXSID60966057
Show more names
MMODARXIJRCRGL-UHFFFAOYSA-N(+/-)-3-MERCAPTOHEXANAL3-MERCAPTOHEXANAL, (+/-)-NS00123509EN300-7143824Q27269032
Database identifiers
- CAS
51755-72-7- PubChem CID
- 527445
- DTXSID
DTXSID60966057- UNII
- 7YS9XL4686
- Nikkaji
- J740.294E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 63.5
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.973-0.983 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point41-42 °C (2 mm Hg)
Refractive Index1.466-1.476
Physical DescriptionClear colourless liquid; Sharp penetrating onion-like aroma
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Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Chemistry & industry
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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