CAS 39199-12-7 2-Butanone, 3,3-dimethyl-1-(methylthio)- (HCID 170168)

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Basic information

CAS: 39199-12-7
Standard SMILES: CSCC(=O)C(C)(C)C
InChIKey: MHHUUPYWCAKNBW-UHFFFAOYSA-N
Molecular formula: C7H14OS
Average molar mass: 146.25 g/mol
Monoisotopic mass: 146.07653624

Names & identifiers

Preferred name: 2-Butanone, 3,3-dimethyl-1-(methylthio)-
IUPAC: 3,3-dimethyl-1-methylsulfanylbutan-2-one
English name: 3,3-dimethyl-1-(methylthio)butan-2-one
Molecular formula: C7H14OS
Molecular weight: 146.25

Names & synonyms

39199-12-72-Butanone, 3,3-dimethyl-1-(methylthio)-EINECS 254-348-5DTXSID9068164RefChem:467382DTXCID90396043,3-dimethyl-1-(methylsulfanyl)butan-2-one3,3-Dimethyl-1-methylthio-2-butanone3,3-Dimethyl-1-(methylthio)butan-2-one3,3-dimethyl-1-methylsulfanylbutan-2-one3,3-dimethyl-1-methylmercapto-2-butanoneSCHEMBL2180107

Show more names

CHEBI:38563PBA19912AKOS010085091NS00030539EN300-99368Q27117900

Database identifiers

CAS: 39199-12-7
PubChem CID: 170168
DTXSID: DTXSID9068164
ChEBI: CHEBI:38563
EC Number: 254-348-5
Nikkaji: J261.334D

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 42.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 102

Physicochemical properties

Boiling point: 73 °C · 73 °C(Press: 13 Torr)
Density: 0.9489 g/cm3 · 0.9489 g/cm3
EPA Substance Registry System: 2 · 2-Butanone, 3,3-dimethyl-1-(methylthio)- (39199-12-7)
TSCA: TSCA listed