3-Methyl-4-phenyl-but-3-en-2-one
Basic information
- CAS
1901-26-4- Standard SMILES
CC(=O)C(C)=Cc1ccccc1- InChIKey
BQJFBHBDOAIIGS-UHFFFAOYSA-N- Molecular formula
- C11H12O
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.088815
Names & identifiers
- Preferred name
- 3-Methyl-4-phenyl-but-3-en-2-one
- IUPAC
- 3-methyl-4-phenylbut-3-en-2-one
- English name
- 3-methyl-4-phenyl-3-buten-2-one
- Molecular formula
- C11H12O
- Molecular weight
- 160.21
Names & synonyms
3-methyl-4-phenyl-but-3-en-2-oneSCHEMBL874087BQJFBHBDOAIIGS-UHFFFAOYSA-NBAA90126NS00021049Brn 07744873-Benzylidene-2-butenone3-BENZYLIDENE-2-BUTANONEBENZILIDENEMETHYLACETONE1-METHYL-1-BENZYLIDENE-ACETONE3-methyl-4-phenyl-3-buten-2-one3-METHYL-4-PHENYLBUT-3-EN-2-ONE
Show more names
Benzylidene methyl ethyl ketone4-Phenyl-3-methyl-3-buten-2-oneALPHA-METHYL-ALPHA-BENZALACETONE
Database identifiers
- CAS
1901-26-4- PubChem CID
- 61283
- DTXSID
DTXSID0062050
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Melting point
- 37 · 37-38 °C
- Boiling point
- 286 °C · 286°C (estimate)
- Density
- 0.964 · 0.9640 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- FEMA
- 2734 · 2734 | 3-METHYL-4-PHENYL-3-BUTENE-2-ONE
- FLAVIS Number
- 7.027 · 07.027 | 3-Methyl-4-phenylbut-3-en-2-one
- storage temp.
- 2 · 2-8°C
- Odor
- 100 % · at 100.00 %. fruity berry camphor
- Odor Type
- camphoreous
- JECFA Number
- 821 · 821
- LogP
- 2.73 · 2.73
- Substances Added to Food (formerly EAFUS)
- 3 · 3-METHYL-4-PHENYL-3-BUTENE-2-ONE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4887 E8C9X · Z4887E8C9X
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Description3-Methyl-4-phenyl-3-butene-2-one has a camphor-like odor. May be prepared by condensation of benzaldehyde with butanone in the presence of dry, gaseous HCl at low temperature.
Preparation methods
PreparationBy condensation of benzaldehyde with butanone in the presence of dry, gaseous HCl at low temperature
Additional notes
DefinitionChEBI: 3-Methyl-4-phenyl-3-buten-2-one is a member of benzenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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