2-(oxan-2-yl)acetic acid

• ChemBase ID: 17122
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(CCCCO1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCCCO1
• InChI: InChI=1S/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)
• InChIKey: WRJWKHJGSNPGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-2-yl)acetic acid
• IUPAC Traditional name: oxan-2-ylacetic acid
• Synonyms: 2-(oxan-2-yl)acetic acid; (Tetrahydro-pyran-2-yl)-acetic acid

Database IDs

• CAS Number: 13103-40-7
• MDL Number: MFCD03990565
• PubChem SID: 160980429
• PubChem CID: 3159611

CALCULATED PROPERTIES

• Acid pKa: 4.5199056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.27243236
• LogD (pH = 7.4): -2.043137
• Log P: 0.7496787
• Molar Refractivity: 35.6087 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.706

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%