(2H11)cyclohexane

• ChemBase ID: 135004
• Molecular Formular: C6H12
• Molecular Mass: 84.15948
• Monoisotopic Mass: 84.09390038
• SMILES: C1CCCCC1
• Canonical SMILES: C1CCCCC1
• InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
• InChIKey: XDTMQSROBMDMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₁)cyclohexane
• IUPAC Traditional name: (^2H₁₁)cyclohexane
• Synonyms: Cyclohexane-d11; 环己烷-d11

Database IDs

• MDL Number: MFCD00190411
• PubChem SID: 162229279
• PubChem CID: 10329472

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.667412
• LogD (pH = 7.4): 2.667412
• Log P: 2.667412
• Molar Refractivity: 27.606 cm^3
• Polarizability: 11.082252 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6-7 °C(lit.)
• Boiling Point: 81 °C(lit.)
• Density: 0.879 g/mL at 25 °C
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1145
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• RID/ADR: UN 1145 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 95.01 by atom % calculation
• Empirical Formula (Hill Notation): C6D11H

DETAILS

Sigma Aldrich - 615803

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.