3-ethyloxetane-3-carboxylic acid

• ChemBase ID: 65366
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1(COC1)(CC)C(=O)O
• Canonical SMILES: CCC1(COC1)C(=O)O
• InChI: InChI=1S/C6H10O3/c1-2-6(5(7)8)3-9-4-6/h2-4H2,1H3,(H,7,8)
• InChIKey: MVJXOACCRTZVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyloxetane-3-carboxylic acid
• IUPAC Traditional name: 3-ethyloxetane-3-carboxylic acid
• Synonyms: 3-Ethyloxetane-3-carboxylic acid

Database IDs

• CAS Number: 28562-61-0
• MDL Number: MFCD12024538
• PubChem SID: 162031105
• PubChem CID: 14028998

CALCULATED PROPERTIES

• Acid pKa: 4.2737675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6282158
• LogD (pH = 7.4): -2.3610148
• Log P: 0.62092066
• Molar Refractivity: 30.9864 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.665

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%