3-(Acetylthio)-2-methylpropanoic acid

HCID 118073

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Basic information

CAS: 33325-40-5
Standard SMILES: CC(=O)SCC(C)C(=O)O
InChIKey: VFVHNRJEYQGRGE-UHFFFAOYSA-N
Molecular formula: C6H10O3S
Average molar mass: 162.21 g/mol
Monoisotopic mass: 162.03506518

Overview

See also: D-beta-acetylthioisobutyric acid (annotation moved to).

Names & identifiers

Preferred name: 3-(Acetylthio)-2-methylpropanoic acid
IUPAC: 3-acetylsulfanyl-2-methylpropanoic acid
English name: 3-Acetylthio-2-methylpropanoic acid
Molecular formula: C6H10O3S
Molecular weight: 162.21

Names & synonyms

33325-40-53-(Acetylthio)-2-methylpropanoic acidPropanoic acid, 3-(acetylthio)-2-methyl-3-Acetylthioisobutyric acidR696CMV409DTXSID90868398DAT-IBARefChem:496607DTXCID50816512277-856-93-acetylthio-2-methylpropanoic acid3-acetylsulfanyl-2-methylpropanoic acid

Show more names

DKSI105thio-2-methyL3-Acetylthioisobutylic acidB-ACETYLMERCAPTOISOBUTYRIC ACID(R,S)-β-AcetylmercaptoisobutyrateBETA-ACETYLMERCAPTOISOBUTYRIC ACID2-(AcetylthioMethyl)propanoic Acid

Captopril EP Impurity G3-acetylthio-2-methylpropionic acid3-Acetylthio-2-methylpropionicacid3-(Acetylthio)-2-methylpropionic acid3-(Acetylsulfanyl)-2-methylpropanoic acid3-acetylsulfanyl-2-methylpropionic acid(RS)-3-ACETYLTHIO-2-METHYLPROPIONIC ACID3-MERCAPTO-2-METHYLPROPIONIC ACID ACETATE

Database identifiers

CAS: 33325-40-5、76497-39-7
PubChem CID: 118073
DTXSID: DTXSID90868398
UNII: R696CMV409
EC Number: 251-458-5
Nikkaji: J319.527I

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 79.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 144

Physicochemical properties

Melting point: 55 · 55-57°C
Boiling point: 276.5 · 276.5±23.0 °C(Predicted)
Density: 1.213 · 1.213±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Low-Melting Solid to Solid
pka: 4.22 · 4.22±0.10(Predicted)
color: White to Off-White
LogP: 0.88 · 0.880 (est)
CAS DataBase Reference: 33325 · 33325-40-5(CAS DataBase Reference)
FDA UNII: 696 CMV409 · R696CMV409
EPA Substance Registry System: 3 · 3-(Acetylthio)-2-methylpropanoic acid (33325-40-5)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
TSCA: TSCA listed
HS Code: 2930909899 · 2930909899

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.