3,4-Dimethyl-3-penten-2-one

HCID 12700

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Basic information

CAS: 684-94-6
Standard SMILES: CC(=O)C(C)=C(C)C
InChIKey: IZHBYIAZXCYIMS-UHFFFAOYSA-N
Molecular formula: C7H12O
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.088815

Names & identifiers

Preferred name: 3,4-Dimethyl-3-penten-2-one
IUPAC: 3,4-dimethylpent-3-en-2-one
English name: 3,4-Dimethyl-3-penten-2-one
Molecular formula: C7H12O
Molecular weight: 112.17

Names & synonyms

3,4-DIMETHYL-3-PENTEN-2-ONE684-94-6DTXSID50218532RefChem:1065802DTXCID001410233,4-dimethylpent-3-en-2-one3-Penten-2-one, 3,4-dimethyl-3,4-Dimethyl-3-pentene-2-oneSCHEMBL1426746IZHBYIAZXCYIMS-UHFFFAOYSA-NInChI=1/C7H12O/c1-5(2)6(3)7(4)8/h1-4H

Database identifiers

CAS: 684-94-6
PubChem CID: 12700
DTXSID: DTXSID50218532
Nikkaji: J110.417I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 127

Physicochemical properties

Boiling point: 146 · 146-147 °C
Density: 0.872 g/cm3 · 0.872 g/cm3(Temp: 14 °C)

Chemistry & industry

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