1-hydroxycyclobutane-1-carboxylic acid

• ChemBase ID: 261992
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C(=O)(C1(O)CCC1)O
• Canonical SMILES: OC(=O)C1(O)CCC1
• InChI: InChI=1S/C5H8O3/c6-4(7)5(8)2-1-3-5/h8H,1-3H2,(H,6,7)
• InChIKey: XCBNHDSVRQZWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxycyclobutane-1-carboxylic acid
• IUPAC Traditional name: 环丁酸醇
• Synonyms: 1-hydroxycyclobutane-1-carboxylic acid; 1-Hydroxycyclobutanecarboxylic acid

Database IDs

• CAS Number: 41248-13-9
• MDL Number: MFCD08861856
• PubChem SID: 164317902
• PubChem CID: 10953470

CALCULATED PROPERTIES

• Acid pKa: 3.7807176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6231346
• LogD (pH = 7.4): -3.1734452
• Log P: 0.09768659
• Molar Refractivity: 26.1979 cm^3
• Polarizability: 10.458311 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): -0.23

Product Information

• Purity: 95%; 98%