4-Mercaptobutanoic acid

HCID 25700
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
13095-73-3
Standard SMILES
O=C(O)CCCS
InChIKey
DTRIDVOOPAQEEL-UHFFFAOYSA-N
Molecular formula
C4H8O2S
Average molar mass
120.17 g/mol
Monoisotopic mass
120.0245005

Overview

4-sulfanylbutanoic acid is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a monocarboxylic acid and a thiol. It is a conjugate acid of a 4-sulfanylbutanoate.

Names & identifiers

Preferred name
4-Mercaptobutanoic acid
IUPAC
4-sulfanylbutanoic acid
English name
4-Mercaptobutyric acid
Molecular formula
C4H8O2S
Molecular weight
120.17

Names & synonyms

4-Mercaptobutyric acid13095-73-34-Mercaptobutanoic acidButanoic acid, 4-mercapto-gamma-Mercaptobutyric acidH83ZE7K3VUDTXSID5065350RefChem:571566DTXCID6034003236-013-54-sulfanylbutanoic acid4-Mercaptobutyric acid, technical grade
Show more names
4-sulfanylbutanoicaci4-mercapto-butyricaci4-mercapto-butanoicacigamma-mercaptobutyricacid4-mercaptobutyric acid AldrichCPR
MFCD000538424-Thiobutyric AcidCHEMBL1076479GMBAEINECS 236-013-5BRN 07738633-Mercaptomethyl propionic acidBUTYRIC ACID, 4-MERCAPTO-

Database identifiers

CAS
13095-73-3
PubChem CID
25700
DTXSID
DTXSID5065350
ChEMBL
CHEMBL1076479
ChEBI
CHEBI:138400
UNII
H83ZE7K3VU
EC Number
236-013-5
Nikkaji
J21.897I

Properties

Computed structural properties

XLogP
0.3
Topological polar surface area
38.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
7

Physicochemical properties

Melting point
108 · 108-110 °C
Boiling point
128 · 128-129°C @11mm
Density
1.163 g/cm3 · 1.1630 g/cm3
solubility
Chloroform
pka
4.65 · 4.65±0.10(Predicted)
form
Oil

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Butanoic acid, 4-mercapto-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk
3
tsca
TSCA listed
ridadr
UN 3334
Toxicity
LD50 intraperitoneal in mouse: 135mg/kg
risk_code
36/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationButanoic acid, 4-mercapto-: INACTIVE

Applications

Uses4-Mercaptobutyric Acid is a useful synthetic intermediate. Acyclic, Alkanes, Building Blocks, Chemical Synthesis, Organic Building Blocks.

Upstream & downstream products

Suppliers78 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
潍坊筱源化工经贸有限公司15621199386 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 4-sulfanylbutanoic acid is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 has been replaced by a thiol group. It is a thiol and a monocarboxylic acid. It is a conjugate acid of a 4-sulfanylbutanoate.

Related reactions

9 records
New reaction record

Compound notes

Loading…