Basic information
- CAS
681215-86-1- Standard SMILES
Cc1ccc(C(=O)CC(C)(C)C)cc1- InChIKey
SNOIQCMDEUVLSY-UHFFFAOYSA-N- Molecular formula
- C13H18O
- Average molar mass
- 190.28 g/mol
- Monoisotopic mass
- 190.13576519
Names & identifiers
- Preferred name
- 3,3-Dimethyl-1-(4-methylphenyl)butan-1-one
- IUPAC
- 3,3-dimethyl-1-(4-methylphenyl)butan-1-one
- English name
- 4',3,3-TRIMETHYLBUTYROPHENONE
- Molecular formula
- C13H18O
- Molecular weight
- 190.28
Names & synonyms
681215-86-13,3-Dimethyl-1-(4-methylphenyl)butan-1-oneDTXSID40591346RefChem:270343DTXCID805421104',3,3-TRIMETHYLBUTYROPHENONEMFCD038410763,3-dimethyl-1-(p-tolyl)butan-1-one3,3,4'-Trimethylbutyrophenone4-t-butylacetyltolueneSCHEMBL507049SNOIQCMDEUVLSY-UHFFFAOYSA-N
Show more names
UKRORGSYN-BB BBV-51199981-Butanone, 3,3-dimethyl-1-(4-methylphenyl)-
3,3-dimethyl-1-p-tolylbutan-1-oneAKOS0093462933,3-Dimethyl-1-p-tolyl-butan-1-one
Database identifiers
- CAS
681215-86-1- PubChem CID
- 17860656
- DTXSID
DTXSID40591346- Nikkaji
- J3.428.110F
Properties
Computed structural properties
- XLogP
- 3.8
- 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
- 192
Physicochemical properties
- Boiling point
- 272.6 · 272.6±9.0 °C(Predicted)
- Density
- 0.935 · 0.935±0.06 g/cm3(Predicted)
- HS Code
- 2914390090 · 2914390090
Safety & regulation
Safety data
- hs_code
- 2914390090
Chemistry & industry
Suppliers3 total
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
12 records
Compound notes
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