2-(2-methylphenoxy)butanoic acid

• ChemBase ID: 21722
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(Oc1c(C)cccc1)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccccc1C
• InChI: InChI=1S/C11H14O3/c1-3-9(11(12)13)14-10-7-5-4-6-8(10)2/h4-7,9H,3H2,1-2H3,(H,12,13)
• InChIKey: IHCFDXGPIABNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)butanoic acid
• IUPAC Traditional name: 2-(2-methylphenoxy)butanoic acid
• Synonyms: 2-(2-Methylphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD03422242
• PubChem SID: 160985029
• PubChem CID: 4281982

CALCULATED PROPERTIES

• Acid pKa: 4.022834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4106938
• LogD (pH = 7.4): -0.24756096
• Log P: 2.8982658
• Molar Refractivity: 52.6649 cm^3
• Polarizability: 20.651922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.687

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%