4-Methyl-1-phenylpentan-3-one
Basic information
- CAS
40463-09-0- Standard SMILES
CC(C)C(=O)CCc1ccccc1- InChIKey
QATHVLKLWVUSRC-UHFFFAOYSA-N- Molecular formula
- C12H16O
- Average molar mass
- 176.25 g/mol
- Monoisotopic mass
- 176.12011513
Names & identifiers
- Preferred name
- 4-Methyl-1-phenylpentan-3-one
- IUPAC
- 4-methyl-1-phenylpentan-3-one
- English name
- 4-methyl-1-phenylpentan-3-one
- Molecular formula
- C12H16O
- Molecular weight
- 176.25
Names & synonyms
4-Methyl-1-phenylpentan-3-one4-Methyl-1-phenyl-3-pentanone3-Pentanone, 4-methyl-1-phenyl-J80Z7D1K942-METHYL-5-PHENYL-3-PENTANONEDTXSID1068229RefChem:99710DTXCID1039765254-930-940463-09-0AI3-21937EINECS 254-930-9
Show more names
1-Phenyl-4-methyl-3-pentanone
SCHEMBL105766UNII-J80Z7D1K94SCHEMBL108724654-methyl-1-phenyl-pentan-3-oneQBA46309AKOS008127249CS-0250134NS00030796
Database identifiers
- CAS
40463-09-0- PubChem CID
- 170307
- DTXSID
DTXSID1068229- UNII
- J80Z7D1K94
- EC Number
- 254-930-9
- Nikkaji
- J332.429J
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Boiling point
- 256 °C · 256 °C
- Density
- 0.9755 g/cm3 · 0.9755 g/cm3(Temp: 40 °C)
- FDA UNII
- 80 Z7D1K94 · J80Z7D1K94
- EPA Substance Registry System
- 3 · 3-Pentanone, 4-methyl-1-phenyl- (40463-09-0)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Pentanone, 4-methyl-1-phenyl-: INACTIVE
Suppliers
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Related reactions
3 records
Compound notes
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