3-hydroxy-2,2-dimethylpropanoic acid

• ChemBase ID: 268272
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(C(=O)O)(CO)(C)C
• Canonical SMILES: OCC(C(=O)O)(C)C
• InChI: InChI=1S/C5H10O3/c1-5(2,3-6)4(7)8/h6H,3H2,1-2H3,(H,7,8)
• InChIKey: RDFQSFOGKVZWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-hydroxy-2,2-dimethylpropanoic acid
• Synonyms: 2,2-Dimethyl-3-hydroxypropionic acid; Hydroxypivalic acid; 3-Hydroxy-2,2-dimethylpropionic acid; 3-hydroxy-2,2-dimethylpropanoic acid; 3-羟基-2,2-二甲基丙酸

Database IDs

• CAS Number: 4835-90-9
• EC Number: 225-419-8
• MDL Number: MFCD00059953
• Beilstein Number: 1747025
• PubChem SID: 164324182
• PubChem CID: 78548

CALCULATED PROPERTIES

• Acid pKa: 4.4727983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7694073
• LogD (pH = 7.4): -2.5354266
• Log P: 0.29541954
• Molar Refractivity: 28.1208 cm^3
• Polarizability: 11.1556 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 122-126°C
• Hydrophobicity(logP): -0.019

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 41
• Safety Statements: 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305+P351+P338-P310

Product Information

• Purity: 95%; 95+%; 98%