(2H10)cyclohexan-1-one

• ChemBase ID: 151366
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1
• InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
• InChIKey: JHIVVAPYMSGYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁₀)cyclohexan-1-one
• IUPAC Traditional name: (^2H₁₀)cyclohexan-1-one
• Synonyms: Cyclohexanone-d10; 环己酮-d10

Database IDs

• CAS Number: 51209-49-5
• EC Number: 257-058-7
• MDL Number: MFCD00144023
• PubChem SID: 24871119; 162245520
• PubChem CID: 12998629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4881942
• LogD (pH = 7.4): 1.4881942
• Log P: 1.4881942
• Molar Refractivity: 28.2474 cm^3
• Polarizability: 11.123001 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -47 °C(lit.)
• Boiling Point: 155 °C(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 1.044 g/mL at 25 °C
• Refractive Index: n20/D 1.45(lit.)
• Mass Shift: M+10

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1915
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20
• Safety Statements: 25
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332
• RID/ADR: UN 1915 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 108.01 by atom % calculation
• Linear Formula: C6D10(=O)

DETAILS

Sigma Aldrich - 475378

Packaging
5 g in ampule
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.