1,4-Butanedithiol (HCID 79148)

Names & identifiers

Preferred name: 1,4-Butanedithiol
IUPAC: butane-1,4-dithiol
English name: 1,4-Butanedithiol
Molecular formula: C4H10S2
Molecular weight: 122.25

Names & synonyms

1,4-Butanedithiol1191-08-8Butane-1,4-dithiol1,4-DimercaptobutaneTetramethylenedithiol7JD227IUMCEINECS 214-728-3NSC 60198NSC-60198DTXSID0061589RefChem:416555DTXCID3033486

Show more names

1,4-Dithiolbutane1,4-ButanebisthiolButane-1,4-bisthiol1,4-BUTANEDITHIOL 97%

Tetramethylene dimercaptan1,4-butane dithiolUNII-7JD227IUMCMFCD00004906NSC60198butan-1,4-dithiol1,4-Butaned1,4-dibutyl mercaptan

Database identifiers

CAS: 1191-08-8
PubChem CID: 79148
DTXSID: DTXSID0061589
UNII: 7JD227IUMC
EC Number: 214-728-3
Nikkaji: J43.277F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 6
Formal charge: 0
Complexity: 17.5

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

Physicochemical properties

Melting point: -53.9 °C · -53.9°C
Boiling point: 105 · 105-106 °C/30 mmHg (lit.)
Density: 1.042 g/mL · 1.042 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.529(lit.)
FLAVIS Number: 12.103 · 12.103 | Butane-1,4-dithiol
Flash point: 230 °F · >230 °F
form: liquid
pka: 10.07 · 10.07±0.10(Predicted)
color: Colorless to Almost colorless
Odor: 0.01 % · at 0.01 % in propylene glycol. sulfurous meaty
Odor Type: sulfurous
biological source: synthetic
BRN: 1697080 · 1697080
Major Application: flavors and fragrances
InChI: InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey: SMTOKHQOVJRXLK-UHFFFAOYSA-N
SMILES: C(S)CCCS
LogP: 2.19 · 2.190
CAS DataBase Reference: 1191 · 1191-08-8(CAS DataBase Reference)
FDA UNII: 7 JD227IUMC · 7JD227IUMC
EPA Substance Registry System: 1 · 1,4-Butanedithiol (1191-08-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H302+H312+H332-H315-H319
Precautionary statements: 210 · P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 2810 · UN 2810 6.1/PG 3
WGK Germany: 3 · 3
F: 13 · 13
TSCA: TSCA listed
HS Code: 29309090 · 29309090
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1,4-Butanedithiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 13
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2810 6.1/PG 3
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H302+H312+H332-H315-H319
Precautionary statements: P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,4-Butanedithiol: ACTIVE

Applications

Usesflavors and fragrances

General Description1,4-Butanedithiol, an alkanedithiol, is a food odorant. Its odor threshold is similar to its other homologs (propane-1,3-dithiol and pentane-1,5-dithiol).