butyl 2-hydroxyacetate

• ChemBase ID: 152124
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: CCCCOC(=O)CO
• Canonical SMILES: CCCCOC(=O)CO
• InChI: InChI=1S/C6H12O3/c1-2-3-4-9-6(8)5-7/h7H,2-5H2,1H3
• InChIKey: VFGRALUHHHDIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-hydroxyacetate
• IUPAC Traditional name: butyl 2-hydroxyacetate
• Synonyms: Butyl hydroxyacetate; Butyl glycolate; 羟基乙酸丁酯; 乙醇酸丁酯

Database IDs

• CAS Number: 7397-62-8
• EC Number: 230-991-7
• MDL Number: MFCD00042732
• Beilstein Number: 1749477
• PubChem SID: 162246269; 24873381
• PubChem CID: 81882

CALCULATED PROPERTIES

• Acid pKa: 13.128231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4291993
• LogD (pH = 7.4): 0.4291985
• Log P: 0.4291993
• Molar Refractivity: 32.9886 cm^3
• Polarizability: 13.213227 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-190 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.019 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.427

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Linear Formula: HOCH2COO(CH2)3CH3

DETAILS

Sigma Aldrich - 50620

Packaging
1 L in glass bottle
250 mL in glass bottle