decahydronaphthalene-1,5-diol

• ChemBase ID: 146773
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1CC2C(CCCC2O)C(C1)O
• Canonical SMILES: OC1CCCC2C1CCCC2O
• InChI: InChI=1S/C10H18O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h7-12H,1-6H2
• InChIKey: BABJMFGHXVXNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydronaphthalene-1,5-diol
• IUPAC Traditional name: decahydronaphthalene-1,5-diol
• Synonyms: 1,5-Decalindiol,mixture of isomers; 1,5-十氢萘二醇，异构体混合物

Database IDs

• CAS Number: 66818-21-1
• MDL Number: MFCD00004131
• PubChem SID: 162240965
• PubChem CID: 103728

CALCULATED PROPERTIES

• Acid pKa: 14.636881
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.049332
• LogD (pH = 7.4): 1.049332
• Log P: 1.049332
• Molar Refractivity: 47.288 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H18O2