2-hydroxypropanedioic acid

• ChemBase ID: 129710
• Molecular Formular: C3H4O5
• Molecular Mass: 120.06086
• Monoisotopic Mass: 120.00587323
• SMILES: O=C(O)C(O)C(=O)O
• Canonical SMILES: OC(C(=O)O)C(=O)O
• InChI: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
• InChIKey: ROBFUDYVXSDBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypropanedioic acid
• IUPAC Traditional name: tartronic acid
• Synonyms: tartronic acid; 2-tartronic acid; hydroxymalonic acid; 2-hydroxymalonic acid; hydroxypropanedioic acid; Tartronic acid; Tartronic acid; 丙醇二酸; 丙醇二酸; 羟基丙二酸; 亚酒石酸

Database IDs

• CAS Number: 80-69-3
• EC Number: 201-301-1
• MDL Number: MFCD00004237
• Beilstein Number: 1209791
• Merck Index: 149073
• PubChem SID: 162223999
• PubChem CID: 45
• CHEBI ID: 16513
• Chemspider ID: 44
• KEGG ID: C02287
• Wikipedia Title: Tartronic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.156504
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.957816
• LogD (pH = 7.4): -7.1287737
• Log P: -1.0462757
• Molar Refractivity: 20.326 cm^3
• Polarizability: 8.366874 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C (dec.)(lit.); ca 151°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0%; 98%
• Linear Formula: HOCH(COOH)2