Dimethyl P-(2-oxoheptyl)phosphonate

C₉H₁₉O₄PCAS 36969-89-8222.22 g/mol

Open in Covalent MOL file

Ketone Phosphonate

Properties

Molecular formula: C₉H₁₉O₄P
Molar mass: 222.22 g/mol
Exact mass: 222.1021 Da
logP: 2.62Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 8

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H341 Suspected of causing genetic defects50% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P273, 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

36969-89-8

SMILES

CCCCCC(=O)CP(=O)(OC)OC

InChIKey

LQZCYXCHWNQBKX-UHFFFAOYSA-N

InChI

InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Phosphonic acid, P-(2-oxoheptyl)-, dimethyl ester
Phosphonic acid, (2-oxoheptyl)-, dimethyl ester
Dimethyl 2-oxoheptanephosphonate
Dimethyl (2-oxoheptyl)phosphonate
Dimethyl (hexanoylmethyl)phosphonate
(2-Oxoheptyl)phosphonic acid dimethyl ester
Dimethyl β-oxoheptylphosphonate
Dimethyl 2-oxoheptylphosphate
1-Dimethoxyphosphorylheptan-2-one

Work with Dimethyl P-(2-oxoheptyl)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

6-Undecanone927-49-153 % similar Dimethyl (2-oxo-4-phenylbutyl)phosphonate41162-19-053 % similar 11-Heneicosanone19781-72-752 % similar Hexyl ketone462-18-052 % similar 18-Pentatriacontanone504-53-052 % similar Nonyl ketone504-57-452 % similar 12-Tricosanone540-09-052 % similar 14-Heptacosanone542-50-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl (1-oxopentan-2-yl)phosphonate112292-30-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook