2-hydroxy-2-methylpropanoic acid

• ChemBase ID: 89338
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: O=C(O)C(C)(C)O
• Canonical SMILES: OC(=O)C(O)(C)C
• InChI: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
• InChIKey: BWLBGMIXKSTLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-methylpropanoic acid
• IUPAC Traditional name: acetonate; HIBA
• Synonyms: 2-Hydroxyisobutyric acid; 2-Hydroxy-2-methylpropionic acid; 2-Hydroxy-2-methylpropanoic acid; alpha-Hydroxyisobutyric acid; α-Hydroxyisobutyric acid; 2-Hydroxy-2-methylpropanoic acid; 2-Methyllactic acid; α-HYDROXYISOBUTYRIC ACID; 2-Hydroxyisobutyric acid; 2-甲基乳酸; 2-羟基-2-甲基丙酸; α-羟基异丁酸; 2-羟基异丁酸

Database IDs

• CAS Number: 594-61-6
• EC Number: 209-848-8
• MDL Number: MFCD00004459
• Beilstein Number: 1744739
• PubChem SID: 162076218; 24850110; 24859404
• PubChem CID: 11671

CALCULATED PROPERTIES

• Acid pKa: 3.9484217
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5981236
• LogD (pH = 7.4): -3.2269664
• Log P: -0.039063632
• Molar Refractivity: 23.5531 cm^3
• Polarizability: 9.344846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C; 76-80 °C(lit.); 76-80°C; 77 - 80°C; 77-80°C; 78-81 °C; 80-82°C
• Boiling Point: 114°C/12mm; 84 °C/1.5 mmHg(lit.); 84°C @ 1.5 mm; 84°C/1.5mm
• Density: 1.24; 1.240
• Hydrophobicity(logP): 0.015

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant/Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); ≥99.0% (HPLC); 95%; 98%; 99%; 99% (dry wt.), water <2%
• Grade: puriss.; purum
• Linear Formula: (CH3)2C(OH)COOH

DETAILS

MP Biomedicals - 02157455

Crystalline

Sigma Aldrich - 323594

Packaging
25, 100 g in poly bottle

Sigma Aldrich - 164976

Packaging
25 g in poly bottle