2,2-Dihydroxy-3-oxobutanoic acid
Basic information
- CAS
595-48-2- Standard SMILES
CC(=O)C(O)(O)C(=O)O- InChIKey
HVDFUVLFCQSGAK-UHFFFAOYSA-N- Molecular formula
- C4H6O5
- Average molar mass
- 134.09 g/mol
- Monoisotopic mass
- 134.02152329
Names & identifiers
- Preferred name
- 2,2-Dihydroxy-3-oxobutanoic acid
- IUPAC
- 2,2-dihydroxy-3-oxobutanoic acid
- English name
- DL-Methyltartronic acid
- Molecular formula
- C4H6O5
- Molecular weight
- 134.09
Names & synonyms
2,2-dihydroxy-3-oxobutanoic acid97230-97-2bisoxy diacetic acidSCHEMBL11465674DTXSID30974907Butanoic acid, 2,2-dihydroxy-3-oxo-DB-275171isomalicacidmethyltartronicacidmethyl-tartronicaci2-methyltartronicacidDL-Methyltartronic acid
Show more names
α-hydroxyisosuccinic acid2-hydroxy-2-methylmalonateHydroxy(methyl)malonic acidhydroxymethylpropanedioicacidhydroxymethyl-propanedioicaci
Database identifiers
- CAS
595-48-2- PubChem CID
- 68990
- DTXSID
DTXSID30974907
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 94.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 147
Physicochemical properties
- Melting point
- 142 °C · 142°C (rough estimate)
- Boiling point
- 167.16 °C · 167.16°C (rough estimate)
- Density
- 1.2521 · 1.2521 (rough estimate)
- refractive index
- 1.392 · 1.3920 (estimate)
- pka
- 1 · pKa1 2.33,pKa2 4.55（20℃）
- LogP
- 1.16 · 1.160 (est)
- FDA UNII
- 6 K2REG9Q6 · U6K2REG9Q6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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