Basic information
- CAS
3437-89-6- Standard SMILES
CCC(=Cc1ccccc1)C(C)=O- InChIKey
QQKHASOJMBEMJE-UHFFFAOYSA-N- Molecular formula
- C12H14O
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.10446507
Names & identifiers
- Preferred name
- CID 102412
- IUPAC
- 3-benzylidenepentan-2-one
- English name
- 3-(phenylmethylene)pentan-2-one
- Molecular formula
- C12H14O
- Molecular weight
- 174.24
Names & synonyms
3-(Phenylmethylene)pentan-2-oneNS00029648Einecs 222-341-63-Benzylidene-2-pentanone3-Ethyl-4-phenyl-3-buten-2-one3-Ethyl-4-phenyl-3-butene-2-one3-(Phenylmethylene)-2-pentanone2-Pentanone, 3-(phenylmethylene)-
Database identifiers
- CAS
3437-89-6- PubChem CID
- 102412
- DTXSID
DTXSID5063025- EC Number
- 222-341-6
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Boiling point
- 265.23 °C · 265.23°C (rough estimate)
- Density
- 1.0005 · 1.0005
- refractive index
- 1.565 · 1.5650 (estimate)
- EPA Substance Registry System
- 2 · 2-Pentanone, 3-(phenylmethylene)- (3437-89-6)
- TSCA
- TSCA listed
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
Chemistry & industry
Suppliers1 total
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…