8a-(2H3)methyl-4-methyl-decahydronaphthalen-4a-ol

• ChemBase ID: 136486
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: CC12CCCCC1(C(CCC2)C)O
• Canonical SMILES: CC1CCCC2(C1(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
• InChIKey: JLPUXFOGCDVKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8a-(^2H₃)methyl-4-methyl-decahydronaphthalen-4a-ol
• IUPAC Traditional name: 8a-(^2H₃)methyl-4-methyl-octahydronaphthalen-4a-ol
• Synonyms: 2β,6α-Dimethylbicyclo[4,4.0]decan-β-ol-(10-methyl-d3); (±)-Geosmin-(10-methyl-d3)

Database IDs

• PubChem SID: 162230756
• PubChem CID: 15559491

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

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 185.29 by atom % calculation
• Empirical Formula (Hill Notation): C12D3H19O

DETAILS

Sigma Aldrich - 717932

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.