tert-Butyl diethylphosphonoacetate

C₁₀H₂₁O₅PCAS 27784-76-5252.25 g/mol

Open in Covalent MOL file

Ester Phosphonate

Properties

Molecular formula: C₁₀H₂₁O₅P
Molar mass: 252.25 g/mol
Exact mass: 252.1127 Da
logP: 2.59Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

27784-76-5

SMILES

CCOP(=O)(CC(=O)OC(C)(C)C)OCC

InChIKey

NFEGNISFSSLEGU-UHFFFAOYSA-N

InChI

InChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3

Weigh it out

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

Work with tert-Butyl diethylphosphonoacetate

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

tert-Butyl Dimethylphosphonoacetate62327-21-365 % similar Triethyl phosphonoacetate867-13-064 % similar Methyl (diethylphosphono)acetate1067-74-962 % similar Trimethylsilyl (diethoxyphosphinoyl)acetate66130-90-357 % similar Diethyl (2-oxopropyl)phosphonate1067-71-651 % similar (Diethoxyphosphinyl)acetic acid3095-95-250 % similar 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-350 % similar tert-Butyl propionate20487-40-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Triethyl 4-phosphonobutyrate2327-69-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook