ethyl 2-hydroxy-2-methylpropanoate

• ChemBase ID: 144951
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CCOC(=O)C(C)(C)O
• Canonical SMILES: CCOC(=O)C(O)(C)C
• InChI: InChI=1S/C6H12O3/c1-4-9-5(7)6(2,3)8/h8H,4H2,1-3H3
• InChIKey: GFUIDHWFLMPAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-methylpropanoate
• IUPAC Traditional name: ethyl 2-hydroxy-2-methylpropanoate
• Synonyms: Ethyl 2-hydroxy-2-methylpropionate; Ethyl α-hydroxyisobutyrate; ethyl 2-hydroxy-2-methylpropanoate; Ethyl 2-methyllactate; Ethyl 2-hydroxyisobutyrate; 2-羟基-2-甲基丙酸乙酯; 2-羟基异丁酸乙酯

Database IDs

• CAS Number: 80-55-7
• EC Number: 201-290-3
• MDL Number: MFCD00004458
• Beilstein Number: 878308
• PubChem SID: 162239163; 24894496
• PubChem CID: 6653

CALCULATED PROPERTIES

• Acid pKa: 12.848827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46363837
• LogD (pH = 7.4): 0.46363685
• Log P: 0.46363837
• Molar Refractivity: 33.0708 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 149-150°C; 150 °C(lit.)
• Flash Point: 105.8 °F; 41 °C; 44°C(111°F)
• Density: 0.965 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.4080; n20/D 1.408(lit.)
• Hydrophobicity(logP): 1.08

Safety Information

• RTECS: OD5672000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37; 10-36/37/38
• Safety Statements: 24-26; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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: 95%; 98%
• Linear Formula: (CH3)2C(OH)COOC2H5

DETAILS

Sigma Aldrich - E31200

Packaging
25 g in glass bottle