(4S,4aS,8aR)-4,8a-dimethyl-decahydronaphthalen-4a-ol

• ChemBase ID: 127545
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: O[C@@]12[C@H](CCC[C@]1(CCCC2)C)C
• Canonical SMILES: C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C
• InChI: InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
• InChIKey: JLPUXFOGCDVKGO-TUAOUCFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aR)-4,8a-dimethyl-decahydronaphthalen-4a-ol
• IUPAC Traditional name: geosmin
• Synonyms: 4,8a-Dimethyl-decahydronaphthalen-4a-ol; Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol; Geosmin

Database IDs

• CAS Number: 19700-21-1
• PubChem SID: 162221864
• PubChem CID: 29746
• CHEBI ID: 46702
• Chemspider ID: 27642
• Wikipedia Title: Geosmin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1725807
• LogD (pH = 7.4): 3.1725817
• Log P: 3.1725817
• Molar Refractivity: 54.5778 cm^3
• Polarizability: 22.001043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 270 - 271°C
• Flash Point: 104°C (219.2°F)