2-[(1R,2S)-1-methyl-2-(prop-1-en-2-yl)cyclobutyl]ethan-1-ol

• ChemBase ID: 127613
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: OCC[C@]1(C)[C@H](C(=C)C)CC1
• Canonical SMILES: C[C@]1(CCO)CC[C@H]1C(=C)C
• InChI: InChI=1S/C10H18O/c1-8(2)9-4-5-10(9,3)6-7-11/h9,11H,1,4-7H2,2-3H3/t9-,10+/m0/s1
• InChIKey: SJKPJXGGNKMRPD-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S)-1-methyl-2-(prop-1-en-2-yl)cyclobutyl]ethan-1-ol
• IUPAC Traditional name: grandisol
• Synonyms: cis-2-Isopropenyl-1-methylcyclobutaneethanol; Grandisol

Database IDs

• CAS Number: 28117-21-7
• PubChem SID: 162221931
• PubChem CID: 169202
• Chemspider ID: 147990
• Wikipedia Title: Grandisol

CALCULATED PROPERTIES

• Acid pKa: 17.414696
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0441918
• LogD (pH = 7.4): 2.044192
• Log P: 2.044192
• Molar Refractivity: 47.4331 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <25 °C
• Boiling Point: 50-60 °C at 1 mmHg