methyl 2-hydroxy-2-methylpropanoate

• ChemBase ID: 107085
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: COC(=O)C(C)(C)O
• Canonical SMILES: COC(=O)C(O)(C)C
• InChI: InChI=1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3
• InChIKey: XYVQFUJDGOBPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-methylpropanoate
• IUPAC Traditional name: methyl 2-hydroxy-2-methylpropanoate
• Synonyms: Methyl α-hydroxyisobutyrate; Methyl 2-methyllactate; Methyl 2-hydroxyisobutyrate; Methyl α-hydroxyisobutyrate; METHYL α-HYDROXYISOBUTYRATE; Methyl 2-hydroxy-2-methylpropanoate; α-羟基异丁酸甲酯; 2-羟基异丁酸甲酯; 甲基2-羟基异丁酸酯; α-羟基异丁酸甲酯

Database IDs

• CAS Number: 2110-78-3
• EC Number: 218-301-2
• MDL Number: MFCD00004457
• Beilstein Number: 1746607
• PubChem SID: 24896967; 162093522
• PubChem CID: 75024

CALCULATED PROPERTIES

• Acid pKa: 12.849945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1068304
• LogD (pH = 7.4): 0.10682888
• Log P: 0.106830426
• Molar Refractivity: 28.3222 cm^3
• Polarizability: 11.390625 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137 °C(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 1.023 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.411; n20/D 1.411(lit.)

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%
• Grade: purum
• Linear Formula: (CH3)2C(OH)COOCH3

DETAILS

MP Biomedicals - 05202488

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M50206

Packaging
5, 100 g in glass bottle