2,3-Butanedithiol (HCID 548353)

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 properties

XLogP: 1.7
Topological polar surface area: 2 Å²
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 · 2 items

insoluble in water; miscble in fat

(in ethanol)

Boiling Point · 2 items

86.00 to 87.00 °C. @ 50.00 mm Hg

69-70 °C (28 mm Hg)

Physicochemical properties

Melting point: -53.9 °C · -53.9°C (estimate)
Boiling point: 86 · 86-87 °C/50 mmHg (lit.)
Density: 0.995 g/mL · 0.995 g/mL at 25 °C (lit.)
vapor density: 1 · >1 (vs air)
FEMA: 3477 · 3477 | 2,3-BUTANEDITHIOL
refractive index: 20 · n20/D 1.5194(lit.)
FLAVIS Number: 12.022 · 12.022 | Butane-2,3-dithiol
Flash point: 126 °F · 126 °F
pka: 9.93 · 9.93±0.10(Predicted)
form: liquid (estimate)
Specific Gravity: 0.995 · 0.995
color: Colorless to Light yellow to Light orange
Odor: 0.1 % · at 0.10 % in propylene glycol. meaty beefy
Odor Type: sulfurous
biological source: synthetic
JECFA Number: 539 · 539
Major Application: flavors and fragrances
InChI: 1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey: TWWSEEHCVDRRRI-UHFFFAOYSA-N
SMILES: CC(S)C(C)S
LogP: 2.004 · 2.004 (est)
CAS DataBase Reference: 4532 · 4532-64-3(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 2 · 2,3-BUTANEDITHIOL
FDA UNII: 69 G298U39K · 69G298U39K
EPA Substance Registry System: 2 · 2,3-Butanedithiol (4532-64-3)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P305+P351+P338-P370+P378
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-22-36/37/38
Safety Statements: 16 · 16-26
RIDADR: 3336 · UN 3336 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 3 items

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
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P305+P351+P338-P370+P378

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 3 items

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 · 2 items

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.