ethyl 3-hydroxycyclobutane-1-carboxylate

• ChemBase ID: 288909
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: O=C(C1CC(O)C1)OCC
• Canonical SMILES: CCOC(=O)C1CC(C1)O
• InChI: InChI=1S/C7H12O3/c1-2-10-7(9)5-3-6(8)4-5/h5-6,8H,2-4H2,1H3
• InChIKey: KTVUZBJHOAPDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17205-02-6
• MDL Number: MFCD09758972
• PubChem SID: 180674440
• PubChem CID: 21716982

CALCULATED PROPERTIES

• Acid pKa: 15.481068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11700266
• LogD (pH = 7.4): 0.11700265
• Log P: 0.11700266
• Molar Refractivity: 35.8311 cm^3
• Polarizability: 14.32947 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; min 97%