(2H16)cyclooctane

• ChemBase ID: 136104
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: C1CCCCCCC1
• Canonical SMILES: C1CCCCCCC1
• InChI: InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2
• InChIKey: WJTCGQSWYFHTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₆)cyclooctane
• IUPAC Traditional name: (^2H₁₆)cyclooctane
• Synonyms: Cyclooctane-d16; 环辛烷-d16

Database IDs

• MDL Number: MFCD01861582
• PubChem SID: 162230375
• PubChem CID: 71309594

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5565493
• LogD (pH = 7.4): 3.5565493
• Log P: 3.5565493
• Molar Refractivity: 36.808 cm^3
• Polarizability: 14.776336 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-12 °C(lit.)
• Boiling Point: 151 °C(lit.)
• Density: 0.951 g/mL at 25 °C
• Mass Shift: M+16

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 127.99 by atom % calculation
• Linear Formula: C8D16

DETAILS

Sigma Aldrich - 616869

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.