2-(4-methoxyphenoxy)propanoic acid

• ChemBase ID: 21725
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(C(Oc1ccc(cc1)OC)C)O
• Canonical SMILES: COc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12)
• InChIKey: MIEKOFWWHVOKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-methoxyphenoxy)propanoic acid
• Synonyms: Lactisol; 2-(4-Methoxyphenoxy)propanoic acid; PMP; (±)-2-(p-Methoxyphenoxy)propionic acid

Database IDs

• CAS Number: 13794-15-5; 150436-68-3
• MDL Number: MFCD01310545
• PubChem SID: 24897095; 160985032
• PubChem CID: 151199

CALCULATED PROPERTIES

• Acid pKa: 3.4797971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30643812
• LogD (pH = 7.4): -1.6766702
• Log P: 1.7046509
• Molar Refractivity: 49.5629 cm^3
• Polarizability: 19.596874 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Partition Coefficient: 1.785
• Hydrophobicity(logP): 1.968

Safety Information

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

Product Information

• Purity: ≥98%; 95%; 95+%
• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - M6546

Biochem/physiol Actions
As a taste modulator, the sodium salt inhibits the perception of sweetness in humans, but not in rats.1