(4as,8as)-decahydronaphthalene-4a,8a-diol

• ChemBase ID: 140594
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1C[C@@]2([C@@](CCCC2)(CC1)O)O
• Canonical SMILES: O[C@]12CCCC[C@]2(O)CCCC1
• InChI: InChI=1S/C10H18O2/c11-9-5-1-2-6-10(9,12)8-4-3-7-9/h11-12H,1-8H2/t9-,10+
• InChIKey: WHVGOCCZWVVJTC-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4as,8as)-decahydronaphthalene-4a,8a-diol
• IUPAC Traditional name: (4as,8as)-octahydronaphthalene-4a,8a-diol
• Synonyms: cis-4a,8a-Decalindiol; cis-1,6-Dihydroxybicyclo[4.4.0]decane; cis-9,10-Dihydroxydecalin; cis-Octahydro-4a,8a-naphthalenediol; cis-9,10-Decalindiol; 顺-1,6-二羟基双环[4.4.0]癸烷; 顺-4a,8a-十氢萘二醇; 顺-9,10-二羟基十氢萘; 顺-八氢-4a,8a-萘二醇; 顺-9,10-十氢萘二醇

Database IDs

• CAS Number: 28795-95-1
• MDL Number: MFCD16875665
• Beilstein Number: 1853568
• PubChem SID: 162234837
• PubChem CID: 285903

CALCULATED PROPERTIES

• Acid pKa: 13.38139
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3482621
• LogD (pH = 7.4): 1.3482616
• Log P: 1.3482621
• Molar Refractivity: 47.1592 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97% (GC)
• Empirical Formula (Hill Notation): C10H18O2