Basic information
- CAS
538-44-3- Standard SMILES
CC(C)(C)C(=O)C=Cc1ccccc1- InChIKey
YHFHIZDYJXYXOJ-UHFFFAOYSA-N- Molecular formula
- C13H16O
- Average molar mass
- 188.26 g/mol
- Monoisotopic mass
- 188.12011513
Names & identifiers
- Preferred name
- 4,4-Dimethyl-1-phenyl-pent-1-en-3-one
- IUPAC
- 4,4-dimethyl-1-phenylpent-1-en-3-one
- English name
- 4,4-dimethyl-1-phenylpent-1-en-3-one
- Molecular formula
- C13H16O
- Molecular weight
- 188.27
Names & synonyms
4,4-Dimethyl-1-phenyl-pent-1-en-3-one1-Penten-3-one,4,4-diMethyl-1-phenylSCHEMBL6047364DTXSID50870598YHFHIZDYJXYXOJ-UHFFFAOYSA-N2,2-Dimethyl-5-phenylpent-4-ene-3-oneDS-014619NS000426361,1-Dimethylethyl styryl ketone; 2,2-Dimethyl-5-phenyl-4-penten-3-one; Benzalpinacolone; Benzylidenepinacolone; NSC 15299; tert-Butyl styryl ketoneBenzalpinacoloneBENZYLIDENEPINACOLONE4,4-dimethyl-1-phenylpent-1-en-3-one
Show more names
1-Penten-3-one, 4,4-diMethyl-1-phenyl-
Database identifiers
- CAS
538-44-3- PubChem CID
- 95494
- DTXSID
DTXSID50870598
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- Melting point
- 43 °C · 43°C
- Boiling point
- 283.28 °C · 283.28°C (rough estimate)
- Density
- 0.9508 · 0.9508
- refractive index
- 1.5523 · 1.5523 (estimate)
Chemistry & industry
Suppliers6 total
Nanjing jinheyou Trading Co., Ltd.15705188088 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
Related reactions
2 records
Compound notes
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