(E)-2-Butene-1-thiol
Basic information
- CAS
58688-79-2- Standard SMILES
C/C=C/CS- InChIKey
PSKWBKFCLVNPMT-NSCUHMNNSA-N- Molecular formula
- C4H8S
- Average molar mass
- 88.17 g/mol
- Monoisotopic mass
- 88.03467143
Overview
(2E)-but-2-ene-1-thiol has been reported in Mephitis mephitis with data available.
Names & identifiers
- Preferred name
- (E)-2-Butene-1-thiol
- IUPAC
- (E)-but-2-ene-1-thiol
- English name
- Crotyl Mercaptan
- Molecular formula
- C4H8S
- Molecular weight
- 88.17
Names & synonyms
(e)-2-butene-1-thiol58688-79-2DTXSID501315043RefChem:1050889DTXCID4017449582-BUTENE-1-THIOL(E)-but-2-ene-1-thiolcrotyl mercaptan5954-72-3(2E)-BUT-2-ENE-1-THIOL2-Buten-1-thiolE-2-Buten-1-thiol
Show more names
2-Butene-1-thiol (7CI,8CI,9CI)Crotyl Mercaptan (2-Butene-1-thiol)
SCHEMBL136129SCHEMBL727952
Database identifiers
- CAS
58688-79-2、5954-72-3- PubChem CID
- 6433451
- DTXSID
DTXSID501315043- Nikkaji
- J1.443.858K、J732.774I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 30.6
Physicochemical properties
- Boiling point
- 99 · 99-101 °C
- Density
- 0.863 · 0.863±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- form
- Oil
- pka
- 10.086 · 10.086±0.10(predicted)
- color
- Colourless
- Stability
- Air Sensitive, Hygroscopic, Volatile
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 Information2-Butene-1-thiol, (2E)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Chemistry & industry
Applications
UsesCrotyl Mercaptan, is a novel aroma-active thiol compound, which was identified in roasted sesame seeds, and thus can be used as food odorants.
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Related reactions
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Compound notes
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