2-(3-methylbutoxy)acetic acid

• ChemBase ID: 264642
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(O)COCCC(C)C
• Canonical SMILES: CC(CCOCC(=O)O)C
• InChI: InChI=1S/C7H14O3/c1-6(2)3-4-10-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: CLUKHRLTJBCIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutoxy)acetic acid
• IUPAC Traditional name: (3-methylbutoxy)acetic acid
• Synonyms: 2-(3-methylbutoxy)acetic acid

Database IDs

• MDL Number: MFCD09938730
• PubChem SID: 164320552
• PubChem CID: 109984

CALCULATED PROPERTIES

• Acid pKa: 4.3946085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0768909
• LogD (pH = 7.4): -1.678702
• Log P: 1.2134509
• Molar Refractivity: 37.5193 cm^3
• Polarizability: 14.867777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%