Basic information
- CAS
40962-37-6- Standard SMILES
COC(=O)CP(=O)(O)O- InChIKey
LLJFNWVJKMVHIL-UHFFFAOYSA-N- Molecular formula
- C3H7O5P
- Average molar mass
- 154.06 g/mol
- Monoisotopic mass
- 154.00310995
Overview
inhibitor of pyruvate dehydrogenase complex, don't confuse with methyl acetylphosphonate
Names & identifiers
- Preferred name
- Methylacetylphosphonate
- IUPAC
- (2-methoxy-2-oxoethyl)phosphonic acid
- English name
- methylacetylphosphonate
- Molecular formula
- C3H7O5P
- Molecular weight
- 154.06
Names & synonyms
40962-37-6Methyl acetyl phosphateAcetic acid, phosphono-, 1-methyl esterRefChem:925761phosphonoacetic acid, 1-methyl esteracetylphosphonic acid, monomethyl ester, monosodium saltMethyl phosphonoacetaldehydeMethylacetylphosphonatePhosphonic acid, acetyl-, monomethyl ester, monosodium salt(2-methoxy-2-oxoethyl)phosphonic acidmethyl phosphonoacetateOprea1_240573
Show more names
Acetic acid, 2-phosphono-, 1-methyl ester
SCHEMBL360260DTXSID40961343LLJFNWVJKMVHIL-UHFFFAOYSA-Ncarbomethoxymeth-ylenephosphonic acidSTK372960AKOS005447266
Database identifiers
- CAS
40962-37-6- PubChem CID
- 170449
- DTXSID
DTXSID40961343- Nikkaji
- J704.257D
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Boiling point
- 331.6 · 331.6±44.0 °C(Predicted)
- Density
- 1.529 · 1.529±0.06 g/cm3(Predicted)
- pka
- 1.72 · 1.72±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
7 records
Compound notes
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