CAS 59729-24-7 3-Methyl-3-sulfanylbutanoic acid (HCID 9812786)

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Basic information

CAS: 59729-24-7
Standard SMILES: CC(C)(S)CC(=O)O
InChIKey: ZBQGMMDOBGOEHH-UHFFFAOYSA-N
Molecular formula: C5H10O2S
Average molar mass: 134.2 g/mol
Monoisotopic mass: 134.04015073

Names & identifiers

Preferred name: 3-Methyl-3-sulfanylbutanoic acid
IUPAC: 3-methyl-3-sulfanylbutanoic acid
English name: 3-mercapto-3-methylbutanoic acid
Molecular formula: C5H10O2S
Molecular weight: 134.2

Names & synonyms

3-methyl-3-sulfanylbutanoic acidRefChem:503793840-278-859729-24-73-mercapto-3-methylbutanoic acidButanoic acid, 3-mercapto-3-methyl-3-mercapto-3-methylbutyric acidMFCD002204453-methyl-3-sulfanyl-butanoic AcidSCHEMBL869206SCHEMBL8924888SCHEMBL9309668

Show more names

3-methyl-3-sulfanybutanoic acid

3-methyl-3-sulfanylbutanoicacidDTXSID00431012ZBQGMMDOBGOEHH-UHFFFAOYSA-NJCA72924AKOS006375831EN300-218482

Database identifiers

CAS: 59729-24-7
PubChem CID: 9812786
DTXSID: DTXSID00431012
EC Number: 840-278-8
Nikkaji: J631.675A

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 98

Physicochemical properties

Melting point: 38 °C · 38 °C
Boiling point: 118 · 118-120 °C(Press: 12 Torr)
Density: 1.12 · 1.120±0.06 g/cm3(Predicted)
pka: 4.32 · 4.32±0.10(Predicted)
Symbol(GHS): 7 · GHS07,GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H314-H332
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P312

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)；Skin Corr. 1A (100%)；Acute Tox. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05,GHS06
Hazard statements: H301-H314-H332
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P312