2,3-Butanedithiol
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Basic information
- CAS
4532-64-3- Standard SMILES
CC(S)C(C)S- InChIKey
TWWSEEHCVDRRRI-UHFFFAOYSA-N- Molecular formula
- C4H10S2
- Average molar mass
- 122.3 g/mol
- Monoisotopic mass
- 122.02239232
Overview
2,3-Butanedithiol is an alkanethiol.
Names & identifiers
- Preferred name
- 2,3-Butanedithiol
- IUPAC
- butane-2,3-dithiol
- English name
- 2,3-Butanedithiol
- Molecular formula
- C4H10S2
- Molecular weight
- 122.25
Names & synonyms
2,3-Butanedithiol2,3-Dimercaptobutanebutane-2,3-dithiolFEMA No. 3477DTXSID5047089UNII-69G298U39KEINECS 224-870-869G298U39KDTXCID3027089TWWSEEHCVDRRRI-UHFFFAOYSA-2,3-BUTANEDITHIOL [FHFI]2,3-BUTANEDITHIOL [USP-RS]
Show more names
ButanedithiolUNII:69G298U39K2,3-Butandithiol2,3-ButanedithioButan-2,3-dithiol2,3-Butanebisthiol
2,3-BUTANEDITHIOL (USP-RS)RefChem:81511(+-)-2,3-BUTANEDITHIOL2,3-BUTANEDITHIOL, (+-)-InChI=1/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3TWWSEEHCVDRRRI-UHFFFAOYSA-N4532-64-3FEMA 3477
Database identifiers
- CAS
4532-64-3- PubChem CID
- 548353
- DTXSID
DTXSID5047089- ChEMBL
CHEMBL3187041- ChEBI
CHEBI:179053- UNII
- 69G298U39K
- EC Number
- 224-870-8
- Nikkaji
- J236.279A
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 30.5
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.997 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; miscble in fat
(in ethanol)
Boiling Point
86.00 to 87.00 °C. @ 50.00 mm Hg
69-70 °C (28 mm Hg)
Refractive Index1.517-1.527
Physicochemical properties
- Melting point
- -53.9 °C · -53.9°C (estimate)
- Boiling point
- 86 · 86-87 °C/50 mmHg (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.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1416 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2,3-Butanedithiol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,3-Butanedithiol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3336 3/PG 3
- hs_code
- 29309090
- risk_code
- 10-22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 16-26
- hazard_class
- 3.2
- Storage Class
- 3 - Flammable liquids
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
General Manufacturing Information2,3-Butanedithiol: ACTIVE
Applications
Description2,3-Butanedithiol is an organic compound that falls into the category of alkylthiols, which are characterized by a thiol functional group attached to an alkyl chain. This colorless liquid has a distinctive broth-like aroma. Known for its beefy and meaty flavor, 2,3-Butanedithiol is commonly utilized as a synthetic flavoring agent in the food industry.
Uses2,3-Butanedithiol is a food spice used in roast beef, salami, coffee and more.
Additional notes
DefinitionChEBI: 2,3-Butanedithiol is an alkanethiol.
Related reactions
23 records
Compound notes
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