(2,2,6,6-2H4)cyclohexan-1-one

• ChemBase ID: 148356
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1CCCCC1=O
• 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: (2,2,6,6-^2H₄)cyclohexan-1-one
• IUPAC Traditional name: (2,2,6,6-^2H₄)cyclohexan-1-one
• Synonyms: Cyclohexanone-2,2,6,6-d4; 环己酮-2,2,6,6-d4

Database IDs

• CAS Number: 1006-03-7
• MDL Number: MFCD00144022
• PubChem SID: 162242532; 24850590
• PubChem CID: 12998634

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: 153 °C(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.986 g/mL at 25 °C
• Refractive Index: n20/D 1.449(lit.)
• Mass Shift: M+4

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 102.13 by atom % calculation
• Empirical Formula (Hill Notation): C6D4H6O

DETAILS

Sigma Aldrich - 176613

Packaging
1, 5 g in glass bottle
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.