(4S,4aS,8aR)-4,8a-dimethyl-decahydro(2,2,3,5,5-2H5)naphthalen-4a-ol

• ChemBase ID: 153198
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: C1[C@@H]([C@@]2([C@](CCCC2)(CC1)C)O)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-decahydro(2,2,3,5,5-^2H₅)naphthalen-4a-ol
• IUPAC Traditional name: (4S,4aS,8aR)-4,8a-dimethyl-hexahydro(2,2,3,5,5-^2H₅)naphthalen-4a-ol
• Synonyms: (±)-d5-Geosmin

Database IDs

• MDL Number: MFCD00069407
• PubChem SID: 162247337
• PubChem CID: 71311608

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+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C12H17D5O

DETAILS

Sigma Aldrich - UC70

Biochem/physiol Actions
Deuterated analog of geosmin.