(2R,4aS,8aS)-decahydronaphthalen-2-ol

• ChemBase ID: 109936
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: O[C@@H]1CC[C@@H]2CCCC[C@H]2C1
• Canonical SMILES: O[C@@H]1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C10H18O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11H,1-7H2/t8-,9-,10+/m0/s1
• InChIKey: UPMAOXLCTXPPAG-LPEHRKFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4aS,8aS)-decahydronaphthalen-2-ol
• IUPAC Traditional name: (2R,4aS,8aS)-decahydronaphthalen-2-ol
• Synonyms: cis-trans-DECAHYDRO-β-NAPHTHOL

Database IDs

• CAS Number: 825-51-4
• EC Number: 212-545-3
• PubChem SID: 162096330
• PubChem CID: 7188325

CALCULATED PROPERTIES

• Acid pKa: 18.30948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.280143
• LogD (pH = 7.4): 2.280143
• Log P: 2.280143
• Molar Refractivity: 45.7725 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QK4240000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05213074

MP Biomedicals Rare Chemical collection