tert-butyl 4-hydroxybutanoate

• ChemBase ID: 134515
• Molecular Formular: C8H16O3
• Molecular Mass: 160.21084
• Monoisotopic Mass: 160.10994437
• SMILES: CC(C)(C)OC(=O)CCCO
• Canonical SMILES: OCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H16O3/c1-8(2,3)11-7(10)5-4-6-9/h9H,4-6H2,1-3H3
• InChIKey: RXGFTUPFXKYRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxybutanoate
• IUPAC Traditional name: tert-butyl 4-hydroxybutanoate
• Synonyms: tert-Butyl 4-hydroxybutanoate; tert-Butyl 4-hydroxybutyrate; 4-羟基丁酸叔丁酯

Database IDs

• CAS Number: 59854-12-5
• MDL Number: MFCD02684391
• PubChem SID: 162228791
• PubChem CID: 26087948

CALCULATED PROPERTIES

• Acid pKa: 15.95355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6849339
• LogD (pH = 7.4): 0.6849339
• Log P: 0.6849339
• Molar Refractivity: 42.375 cm^3
• Polarizability: 16.871761 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >158 °F; >70 °C
• Density: 0.976 g/mL at 20 °C
• Refractive Index: n20/D 1.431

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95+%
• Linear Formula: HOCH2CH2CH2COOC(CH3)3

DETAILS

Sigma Aldrich - 93977

Packaging
500 mg in poly bottle