chempirical

2,2-Dimethyl-1-phenylbutan-1-one

C12H16OCAS 829-10-7176.26 g/mol

Open in Covalent MOL file
O
Ketone

Properties

Molecular formula
C12H16O
Molar mass
176.26 g/mol
Exact mass
176.1201 Da
logP
3.31Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
829-10-7
SMILES
CCC(C)(C)C(=O)C1=CC=CC=C1
InChIKey
MVDVPOYBSSFMQI-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

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Work with 2,2-Dimethyl-1-phenylbutan-1-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2-Dimethyl-1-phenyl-1-propanone938-16-957 % similar 2-Bromoisobutyrophenone10409-54-852 % similar 2-Hydroxy-2-methyl-1-phenylpropan-1-one7473-98-552 % similar 2,2,2-Trifluoro-1-phenylethanone434-45-747 % similar 1,2,2,2-Tetraphenylethanone466-37-547 % similar Trimethylolpropane tribenzoate54547-34-145 % similar 2,2-Dimethylbutanoic acid595-37-944 % similar 2,2-Dimethoxy-2-phenylacetophenone24650-42-843 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-(1,1-Dimethylethoxy)-3-ethenylbenzene105612-79-1 4-Cyclohexylphenol1131-60-8 2-Cyclohexylphenol119-42-6 1-[2-Methyl-5-(1-methylethyl)phenyl]ethanone1202-08-0 1-Phenylcyclohexanol1589-60-2 1-(4-Methylphenyl)-1-pentanone1671-77-8 Pentamethylbenzaldehyde17432-38-1 1-Phenyl-2-hexanone25870-62-6

Elsewhere

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