Dimethyl P-(2-oxopropyl)phosphonate
Properties
- Molecular formula
- C5H11O4P
- Molar mass
- 166.11 g/mol
- Exact mass
- 166.0395 Da
- Density
- 1.1748 g/mL (at 20 °C)
- Boiling point
- 76–79 °C
- logP
- 1.06Crippen estimate
- Polar surface area
- 52.6 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 4
Hazards
Warning
- H302 Harmful if swallowed75% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled75% of notifiers
- H335 May cause respiratory irritation25% of notifiers
- H341 Suspected of causing genetic defects75% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
4202-14-6SMILES
COP(=O)(CC(C)=O)OCInChIKey
UOWIYNWMROWVDG-UHFFFAOYSA-NInChI
InChI=1S/C5H11O4P/c1-5(6)4-10(7,8-2)9-3/h4H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
10 names
- Phosphonic acid, P-(2-oxopropyl)-, dimethyl ester
- Phosphonic acid, acetonyl-, dimethyl ester
- Phosphonic acid, (2-oxopropyl)-, dimethyl ester
- (2-Oxopropyl)phosphonic acid dimethyl ester
- Dimethyl (2-oxopropyl)phosphonate
- (Dimethylphosphono)acetone
- Dimethyl β-keto-propylphosphonate
- Dimethyl acetonylphosphonate
- Dimethyl 2-oxopropanephosphonate
- 1-Dimethoxyphosphorylpropan-2-one
Work with Dimethyl P-(2-oxopropyl)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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Diethyl (2-oxopropyl)phosphonate1067-71-659 % similar
Trimethyl phosphonoacetate5927-18-455 % similar
Ethyl (dimethoxyphosphinoyl)acetate311-46-650 % similar
tert-Butyl Dimethylphosphonoacetate62327-21-348 % similar
Dimethyl P-(2-oxoheptyl)phosphonate36969-89-846 % similar
Methoxyacetone5878-19-344 % similar
Dimethyl (hydroxymethyl)phosphonate24630-67-943 % similar
Dimethyl(3-phenoxy-2-oxopropyl)phosphonate40665-68-742 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.