2-(oxan-2-ylmethoxy)propanoic acid

• ChemBase ID: 264818
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C(=O)(C(OCC1OCCCC1)C)O
• Canonical SMILES: OC(=O)C(OCC1CCCCO1)C
• InChI: InChI=1S/C9H16O4/c1-7(9(10)11)13-6-8-4-2-3-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)
• InChIKey: IRLQQMAIHXIZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-ylmethoxy)propanoic acid
• IUPAC Traditional name: 2-(oxan-2-ylmethoxy)propanoic acid
• Synonyms: 2-(oxan-2-ylmethoxy)propanoic acid

Database IDs

• MDL Number: MFCD09949864
• PubChem SID: 164320728
• PubChem CID: 24710113

CALCULATED PROPERTIES

• Acid pKa: 4.0612526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41631547
• LogD (pH = 7.4): -2.0884356
• Log P: 1.0344547
• Molar Refractivity: 46.4467 cm^3
• Polarizability: 18.55147 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%