CAS 31030-39-4 3-Sulfanylbutan-1-ol (HCID 6430893)

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Basic information

CAS: 31030-39-4
Standard SMILES: CC(S)CCO
InChIKey: PHRRYVOQWOVNLF-UHFFFAOYSA-N
Molecular formula: C4H10OS
Average molar mass: 106.19 g/mol
Monoisotopic mass: 106.04523611

Names & identifiers

Preferred name: 3-Sulfanylbutan-1-ol
IUPAC: 3-sulfanylbutan-1-ol
English name: 3-sulfanylbutan-1-ol
Molecular formula: C4H10OS
Molecular weight: 106.19

Names & synonyms

3-sulfanylbutan-1-ol3-Mercapto-1-Butanol31030-39-43-mercaptobutanol3-mercaptobutan-1-olSCHEMBL1171599SCHEMBL2150547SCHEMBL8468536SCHEMBL8850476SCHEMBL9244990SCHEMBL11704734DTXSID501376873

Show more names

GBA03039AKOS025296040EN300-88355

Database identifiers

CAS: 31030-39-4
PubChem CID: 6430893
DTXSID: DTXSID501376873
Nikkaji: J935.738F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 21.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 30

Experimental & physicochemical properties

Kovats Retention Index · 3 items

898；898；898；903

957

1670；1665；1628

Physicochemical properties

Boiling point: 90 · 90-91 °C(Press: 20 Torr)
Density: 0.997 · 0.997±0.06 g/cm3(Predicted)
pka: 10.49 · 10.49±0.10(Predicted)
LogP: 0.58 · 0.580 (est)
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 226 · H226-H315-H302-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS02
Hazard statements: H226-H315-H302-H319-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501