2-(2-methylpropoxy)acetic acid

• ChemBase ID: 40544
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(O)COCC(C)C
• Canonical SMILES: CC(COCC(=O)O)C
• InChI: InChI=1S/C6H12O3/c1-5(2)3-9-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: RJZXMJIGAJFDRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropoxy)acetic acid
• IUPAC Traditional name: (2-methylpropoxy)acetic acid
• Synonyms: 2-Isobutoxyacetic acid; Isobutoxyacetic acid

Database IDs

• CAS Number: 24133-46-8
• MDL Number: MFCD03425725
• PubChem SID: 162045307
• PubChem CID: 2763534

CALCULATED PROPERTIES

• Acid pKa: 4.3035297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3744042
• LogD (pH = 7.4): -2.1135848
• Log P: 0.8468359
• Molar Refractivity: 32.8413 cm^3
• Polarizability: 13.042427 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74 - 76 °C @ 0.9mm Hg; 74-76°C/0.9mm

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%