1-methyl-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 235402
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C1(c2c(CC1)cccc2)(O)C
• Canonical SMILES: CC1(O)CCc2c1cccc2
• InChI: InChI=1S/C10H12O/c1-10(11)7-6-8-4-2-3-5-9(8)10/h2-5,11H,6-7H2,1H3
• InChIKey: ARYNNMVDWALCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 1-methyl-2,3-dihydroinden-1-ol
• Synonyms: 1-methyl-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD12067606
• PubChem SID: 164291312
• PubChem CID: 583751

CALCULATED PROPERTIES

• Acid pKa: 14.310927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0306969
• LogD (pH = 7.4): 2.0306969
• Log P: 2.0306969
• Molar Refractivity: 45.0929 cm^3
• Polarizability: 17.51221 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.037

Product Information

• Purity: 95%