3-Methylhexa-3,5-dien-2-one

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Basic information

CAS: 89897-78-9
Standard SMILES: C=CC=C(C)C(C)=O
InChIKey: KTSNVZODIDFWEN-UHFFFAOYSA-N
Molecular formula: C7H10O
Average molar mass: 110.15 g/mol

Names & identifiers

Preferred name: 3-Methylhexa-3,5-dien-2-one
IUPAC: 3-methylhexa-3,5-dien-2-one
English name: 3,5-Hexadien-2-one, 3-methyl- (7CI,9CI)
Molecular formula: C7H10O
Molecular weight: 110.15

Names & synonyms

20432-47-73-Methylhexa-3,5-dien-2-oneSCHEMBL7720529DTXSID507238133,5-Hexadien-2-one, 3-methyl-89897-78-9DB-2828093,5-Hexadien-2-one, 3-methyl- (7CI,9CI)

Database identifiers

CAS: 89897-78-9

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 131

Physicochemical properties

Boiling point: 168.195 · 168.195±9.00 °C(Press: 760.00 Torr)(predicted)
Density: 0.849 · 0.849±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

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Compound notes

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