methyl 3-hydroxycyclobutane-1-carboxylate

• ChemBase ID: 63332
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1(CC(O)C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(C1)O
• InChI: InChI=1S/C6H10O3/c1-9-6(8)4-2-5(7)3-4/h4-5,7H,2-3H2,1H3
• InChIKey: BYKHAEUVLSBWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxycyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 3-hydroxycyclobutane-1-carboxylate
• Synonyms: Methyl 3-hydroxycyclobutanecarboxylate; Cyclobutanecarboxylic acid, 3-hydroxy-, methyl ester

Database IDs

• CAS Number: 4934-99-0
• MDL Number: MFCD00512755
• PubChem SID: 162029071
• PubChem CID: 12815112

CALCULATED PROPERTIES

• Acid pKa: 15.481069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2398053
• LogD (pH = 7.4): -0.2398053
• Log P: -0.2398053
• Molar Refractivity: 31.0825 cm^3
• Polarizability: 12.506425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; min 97%