tert-butyl 2-hydroxy-2-methylpropanoate

• ChemBase ID: 152622
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CC(C)(C)OC(=O)C(C)(C)O
• Canonical SMILES: O=C(C(O)(C)C)OC(C)(C)C
• InChI: InChI=1S/C8H16O3/c1-7(2,3)11-6(9)8(4,5)10/h10H,1-5H3
• InChIKey: LYFHIDOIJPOKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-hydroxy-2-methylpropanoate
• IUPAC Traditional name: tert-butyl 2-hydroxy-2-methylpropanoate
• Synonyms: tert-Butyl 2-hydroxy-2-methylpropionate; tert-Butyl α-hydroxyisobutyrate; 2-羟基-2-甲基丙酸叔丁酯; α-羟基异丁酸叔丁酯

Database IDs

• CAS Number: 36293-63-7
• EC Number: 252-952-3
• MDL Number: MFCD00042977
• Beilstein Number: 2351840
• PubChem SID: 162246766; 24879370
• PubChem CID: 118940

CALCULATED PROPERTIES

• Acid pKa: 12.846586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1607901
• LogD (pH = 7.4): 1.1607885
• Log P: 1.1607901
• Molar Refractivity: 42.1278 cm^3
• Polarizability: 16.871761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120.2 °F; 49 °C
• Density: 0.924 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.404(lit.); n20/D 1.405

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: ≥97.0% (GC)
• Linear Formula: (CH3)2C(OH)COOC(CH3)

DETAILS

Sigma Aldrich - 55405

Packaging
5, 25 mL in glass bottle