1,3-Butanedithiol
Basic information
- CAS
24330-52-7- Standard SMILES
CC(S)CCS- InChIKey
XMEPRJBZFCWFKN-UHFFFAOYSA-N- Molecular formula
- C4H10S2
- Average molar mass
- 122.3 g/mol
- Monoisotopic mass
- 122.02239267
Overview
1,3-Butanedithiol is an alkanethiol.
Names & identifiers
- Preferred name
- 1,3-Butanedithiol
- IUPAC
- butane-1,3-dithiol
- English name
- 1,3-Butanedithiol
- Molecular formula
- C4H10S2
- Molecular weight
- 122.25
Names & synonyms
1,3-ButanedithiolButane-1,3-dithiol1,3-DimercaptobutaneFEMA No. 35291,3-butane dithiolUNII-85VJA9KBCH85VJA9KBCHEINECS 246-172-2DTXSID508651461,3-BUTANEDITHIOL [FHFI]RefChem:72539DTXCID30813589
Show more names
FEMA 35291,3-ButanedithioIButan-1,3-dithiol1,3-Butanedithiole1,3-Butanebisthiol1 3-BUTANEDITHIOL 97+%1,3-BUTANEDITHIOL USP/EP/BP
(+-)-1,3-BUTANEDITHIOL1,3-BUTANEDITHIOL, (+-)-XMEPRJBZFCWFKN-UHFFFAOYSA-N24330-52-7(+/-)-1,3-ButanedithiolSCHEMBL538537SCHEMBL3514961SCHEMBL7358019
Database identifiers
- CAS
24330-52-7- PubChem CID
- 520119
- DTXSID
DTXSID50865146- ChEBI
CHEBI:179055- UNII
- 85VJA9KBCH
- EC Number
- 246-172-2
- Nikkaji
- J287.217J
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 28.7
Experimental & physicochemical properties
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.052 (d20/4)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; miscible in fat
(in ethanol)
Boiling Point91-93 °C
Refractive Index1.526-1.536
Physical Descriptionliquid with meaty odour
Physicochemical properties
- Melting point
- -53.9 °C · -53.9°C (estimate)
- Boiling point
- 91 · 91-93 °C30 mm Hg(lit.)
- Density
- 1.023 g/mL · 1.023 g/mL at 25 °C(lit.)
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 Information
Chemical: 1,3-Butanedithiol
1,3-Butanedithiol: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Additional notes
DefinitionChEBI: 1,3-Butanedithiol is an alkanethiol.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…