(4aS,8aS)-decahydronaphthalen-1-ol

• ChemBase ID: 151286
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1CC[C@H]2[C@@H](C1)CCCC2O
• Canonical SMILES: OC1CCC[C@H]2[C@@H]1CCCC2
• InChI: InChI=1S/C10H18O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-11H,1-7H2/t8-,9-,10?/m0/s1
• InChIKey: NDZOISQLWLWLEW-XMCUXHSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-decahydronaphthalen-1-ol
• IUPAC Traditional name: (4aS,8aS)-decahydronaphthalen-1-ol
• Synonyms: cis-Decahydro-1-naphthol; 顺式-十氢-1-萘酚

Database IDs

• CAS Number: 36159-47-4
• MDL Number: MFCD00021654
• PubChem SID: 162245442; 24849652
• PubChem CID: 15558838

CALCULATED PROPERTIES

• Acid pKa: 19.169842
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3580966
• LogD (pH = 7.4): 2.3580968
• Log P: 2.3580968
• Molar Refractivity: 45.6955 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92 °C(lit.)
• Boiling Point: 238 °C(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 156981

Packaging
1 g in glass bottle