2-(2H3)methyl-6,6-dimethyl(3,3-2H2)cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 165170
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1CCC(=C(C1(C)C)C=O)C
• Canonical SMILES: O=CC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
• InChIKey: MOQGCGNUWBPGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: 2-(^2H₃)methyl-6,6-dimethyl(3,3-^2H₂)cyclohex-1-ene-1-carbaldehyde
• Synonyms: 6,6-Dimethyl-2-(methyl-d3)-1-cyclohexene-3,3-d2-1-carboxaldehyde; Pentadeuterio-β-cyclocitral; β-Cyclocitral-d5, Technical Grade

Database IDs

• CAS Number: 78995-98-9
• PubChem SID: 162259303
• PubChem CID: 12305384

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4123554
• LogD (pH = 7.4): 2.4123554
• Log P: 2.4123554
• Molar Refractivity: 47.1021 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Ethyl Acetate
• Apperance: Orange Oil
• Boiling Point: 101-103°C/10Torr

DETAILS

Toronto Research Chemicals - C987827

This compound contains 10-20% of the alpha isomer. The exact amount has not been quantified.