2-butoxyacetic acid

• ChemBase ID: 276680
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(O)COCCCC
• Canonical SMILES: CCCCOCC(=O)O
• InChI: InChI=1S/C6H12O3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChIKey: AJQOASGWDCBKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxyacetic acid
• IUPAC Traditional name: butoxyacetic acid
• Synonyms: 2-butoxyacetic acid; n-Butoxyacetic acid; 正丁氧基乙酸

Database IDs

• CAS Number: 2516-93-0
• MDL Number: MFCD00067044
• PubChem SID: 164332590
• PubChem CID: 41958

CALCULATED PROPERTIES

• Acid pKa: 4.303533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29480535
• LogD (pH = 7.4): -2.0339866
• Log P: 0.9264318
• Molar Refractivity: 32.9707 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234°C
• Density: 1.02
• Refractive Index: 1.426
• Hydrophobicity(logP): 1.196

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%