[1-(hydroxymethyl)-3,3-dimethoxycyclobutyl]methanol

• ChemBase ID: 237496
• Molecular Formular: C8H16O4
• Molecular Mass: 176.21024
• Monoisotopic Mass: 176.10485899
• SMILES: C1(CC(C1)(CO)CO)(OC)OC
• Canonical SMILES: COC1(OC)CC(C1)(CO)CO
• InChI: InChI=1S/C8H16O4/c1-11-8(12-2)3-7(4-8,5-9)6-10/h9-10H,3-6H2,1-2H3
• InChIKey: BCXOBYJPCUTNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(hydroxymethyl)-3,3-dimethoxycyclobutyl]methanol
• IUPAC Traditional name: [1-(hydroxymethyl)-3,3-dimethoxycyclobutyl]methanol
• Synonyms: [1-(hydroxymethyl)-3,3-dimethoxycyclobutyl]methanol

Database IDs

• MDL Number: MFCD08436466
• PubChem SID: 164293406
• PubChem CID: 14862499

CALCULATED PROPERTIES

• Acid pKa: 14.720617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94375396
• LogD (pH = 7.4): -0.94375396
• Log P: -0.94375396
• Molar Refractivity: 43.8371 cm^3
• Polarizability: 17.435331 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): -1.621

Product Information

• Purity: 95%