3-methyloxetane-3-carboxylic acid

• ChemBase ID: 52871
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C1OCC1(C)C(=O)O
• Canonical SMILES: OC(=O)C1(C)COC1
• InChI: InChI=1S/C5H8O3/c1-5(4(6)7)2-8-3-5/h2-3H2,1H3,(H,6,7)
• InChIKey: PMPZEEUNGQSAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyloxetane-3-carboxylic acid
• IUPAC Traditional name: 3-methyloxetane-3-carboxylic acid
• Synonyms: 3-Methyloxetane-3-carboxylic acid

Database IDs

• CAS Number: 28562-68-7
• MDL Number: MFCD09842435
• PubChem SID: 162057634
• PubChem CID: 14028997

CALCULATED PROPERTIES

• Acid pKa: 4.124447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2140808
• LogD (pH = 7.4): -2.9070604
• Log P: 0.17635198
• Molar Refractivity: 26.3854 cm^3
• Polarizability: 10.524128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%