2-(tert-butoxy)acetic acid

• ChemBase ID: 15033
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(COC(C)(C)C)O
• Canonical SMILES: OC(=O)COC(C)(C)C
• InChI: InChI=1S/C6H12O3/c1-6(2,3)9-4-5(7)8/h4H2,1-3H3,(H,7,8)
• InChIKey: HQLILHPGWSURBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)acetic acid
• IUPAC Traditional name: tert-butoxyacetic acid
• Synonyms: tert-Butoxy acetic acid; 2-(tert-butoxy)acetic acid; (tert-Butoxy)ethanoic acid; (tert-Butoxy)acetic acid

Database IDs

• CAS Number: 13211-32-0
• MDL Number: MFCD03452738
• PubChem SID: 160978340
• PubChem CID: 2760998

CALCULATED PROPERTIES

• Acid pKa: 4.303133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.565119
• LogD (pH = 7.4): -2.3042178
• Log P: 0.6564924
• Molar Refractivity: 32.9027 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%