CAS 3160-38-1 4-(4-Methylphenyl)-3-buten-2-one (HCID 107388)

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Basic information

CAS: 3160-38-1
Standard SMILES: CC(=O)C=Cc1ccc(C)cc1
InChIKey: USXMUOFSQBSHGN-UHFFFAOYSA-N
Molecular formula: C11H12O
Average molar mass: 160.21 g/mol
Monoisotopic mass: 160.088815

Names & identifiers

Preferred name: 4-(4-Methylphenyl)-3-buten-2-one
IUPAC: 4-(4-methylphenyl)but-3-en-2-one
English name: 4-(4-Methylphenyl)-3-buten-2-one 97
Molecular formula: C11H12O
Molecular weight: 160.21

Names & synonyms

4-(4-Methylphenyl)-3-buten-2-oneRefChem:2881663160-38-14-(4-methylphenyl)but-3-en-2-one4-(p-Tolyl)-3-buten-2-onep-methylbenzalacetone4-p-Tolyl-but-3-en-2-oneSCHEMBL1447437DTXSID7062879USXMUOFSQBSHGN-UHFFFAOYSA-N4-(4-methyphenyl)-3-butene-2-oneAKOS017346379

Show more names

Ai3-111544-(p-Tolyl)but-3-en-2-one4-Methylstyrylmethyl ketoneMethyl 4-methylstyryl ketoneMethyl(4-methylstyryl) ketone1-(4-METHYLPHENYL)BUT-1-EN-3-ONE1-(4-Methylphenyl)-1-butene-3-one

NCI60_012176I80762

Database identifiers

CAS: 3160-38-1
PubChem CID: 107388
DTXSID: DTXSID7062879

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 173

Experimental & physicochemical properties

LogP2.65

Physicochemical properties

Melting point: 29 · 29-33 °C (lit.)
Boiling point: 280.6 · 280.6±9.0 °C(Predicted)
Density: 0.999 · 0.999±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
form: crystalline solid
color: Yellow
InChI: 1S/C11H12O/c1-9-3-6-11(7-4-9)8-5-10(2)12/h3-8H,1-2H3/b8-5+
InChIKey: USXMUOFSQBSHGN-VMPITWQZSA-N
SMILES: CC(=O)\C=C\c1ccc(C)cc1
EPA Substance Registry System: 3 · 3-Buten-2-one, 4-(4-methylphenyl)- (3160-38-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07