2,6-bis(13C)methyl(1,7-13C2)heptan-4-ol

• ChemBase ID: 167746
• Molecular Formular: C9H20O
• Molecular Mass: 148.22511935
• Monoisotopic Mass: 148.16483461
• SMILES: [13CH3]C(CC(CC([13CH3])[13CH3])O)[13CH3]
• Canonical SMILES: OC(CC([13CH3])[13CH3])CC([13CH3])[13CH3]
• InChI: InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3/i1+1,2+1,3+1,4+1
• InChIKey: HXQPUEQDBSPXTE-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(^1^3C)methyl(1,7-^1^3C₂)heptan-4-ol
• IUPAC Traditional name: 2,6-bis(^1^3C)methyl(1,7-^1^3C₂)heptan-4-ol
• Synonyms: 2,6-Dimethyl- 4-heptanol-13C4; 2,6-Dimethyl-4-heptyl-13C4 Alcohol; NSC 62683-13C4; DIBC-13C4; Diisobutylcarbinol-13C4

Database IDs

• PubChem SID: 162261879
• PubChem CID: 71316211

CALCULATED PROPERTIES

• Acid pKa: 19.131653
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7630262
• LogD (pH = 7.4): 2.7630262
• Log P: 2.7630262
• Molar Refractivity: 44.7759 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D455452

Labelled Diisobutylcarbinol (D455450). Diisobutylcarbinol is used as a fragrance ingredient.

REFERENCES

• McGinty, D., et al.: Food Chem. Toxicol., 48, 89 (2010)