chempirical

Dimethyl (2-oxo-4-phenylbutyl)phosphonate

C12H17O4PCAS 41162-19-0256.24 g/mol

Open in Covalent MOL file
OPOOO
KetonePhosphonate

Properties

Molecular formula
C12H17O4P
Molar mass
256.24 g/mol
Exact mass
256.0864 Da
logP
2.67Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
7

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
41162-19-0
SMILES
COP(=O)(CC(=O)CCC1=CC=CC=C1)OC
InChIKey
ONYIBVIIOCEBIV-UHFFFAOYSA-N
InChI
InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

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Names and synonyms

1 names
  • Dimethyl(2-oxo-4-phenylbutyl)phosphonate

Work with Dimethyl (2-oxo-4-phenylbutyl)phosphonate

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

Dimethyl(3-phenoxy-2-oxopropyl)phosphonate40665-68-764 % similar Benzyl dimethyl phosphonoacetate57443-18-259 % similar Dimethyl P-(phenylmethyl)phosphonate773-47-756 % similar Dimethyl P-(2-oxoheptyl)phosphonate36969-89-853 % similar 1-Phenylhexan-3-one29898-25-750 % similar Dimethyl 3-(3-chlorophenoxy)-2-oxopropylphosphonate40665-94-949 % similar Methyl 3-phenylpropionate103-25-346 % similar Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate54094-19-846 % similar

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

Elsewhere

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