1-methyl(2H11)cyclohexane

• ChemBase ID: 136034
• Molecular Formular: C7H14
• Molecular Mass: 98.18606
• Monoisotopic Mass: 98.10955045
• SMILES: C1CCC(CC1)C
• Canonical SMILES: CC1CCCCC1
• InChI: InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
• InChIKey: UAEPNZWRGJTJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(^2H₁₁)cyclohexane
• IUPAC Traditional name: 1-methyl(^2H₁₁)cyclohexane
• Synonyms: Methyl(cyclohexane-d11); 甲基(环己烷-d11)

Database IDs

• MDL Number: MFCD01317457
• PubChem SID: 162230305
• PubChem CID: 71309554

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.954431
• LogD (pH = 7.4): 2.954431
• Log P: 2.954431
• Molar Refractivity: 32.1546 cm^3
• Polarizability: 12.929294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -126 °C(lit.)
• Boiling Point: 101 °C(lit.)
• Density: 0.855 g/mL at 25 °C
• Mass Shift: M+11

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 109.04 by atom % calculation
• Linear Formula: C6D11CH3

DETAILS

Sigma Aldrich - 616931

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.