4,4-Dimethyl-1-phenyl-1,3-pentanedione
Basic information
- CAS
13988-67-5- Standard SMILES
CC(C)(C)C(=O)CC(=O)c1ccccc1- InChIKey
HORVLKADAZQYRS-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- 4,4-Dimethyl-1-phenyl-1,3-pentanedione
- IUPAC
- 4,4-dimethyl-1-phenylpentane-1,3-dione
- English name
- 4,4-Dimethyl-1-phenylpentane-1,3-dione
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
13988-67-54,4-Dimethyl-1-phenyl-1,3-pentanedioneRefChem:10693304,4-dimethyl-1-phenylpentane-1,3-dione1,3-Pentanedione, 4,4-dimethyl-1-phenyl-MFCD005112754,4-dimethyl-1-phenyl-pentane-1,3-dioneCBMicro_020484benzoylpivaloylmethaneSCHEMBL1434267DTXSID903434782-(tert-butylcarbonyl)acetophenone
Show more names
1-benzoylpinacoloneà-pivaloylacetophenone1-Benzoylpinacolone~alpha-Pivaloylacetophenone
CCG-5095AKOS009158831AS-64774BIM-0020565.P0014,4-Dimethyl-1-phenyl-1,3-pentanedione #CS-0360212ST50408218AB00075434-01
Database identifiers
- CAS
13988-67-5- PubChem CID
- 589971
- DTXSID
DTXSID90343478- Nikkaji
- J1.228.420I
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 202 °C · 202 °C
- Boiling point
- 127 · 127-128°C 2mm
- Density
- 1 · 1,0243 g/cm3
- refractive index
- 1.559 · 1.5590
- Flash point
- 127 · 127-128°C/2mm
- pka
- 9.27 · 9.27±0.50(Predicted)
- BRN
- 1868436 · 1868436
- Stability
- Stable. Combustible. Incompatible with oxidizing agents.
- Safety Statements
- 24 · 24/25
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
- safety_code
- 24/25
Suppliers
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Related reactions
1 records
Compound notes
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