hexakis(2H3)methylbenzene

• ChemBase ID: 138490
• Molecular Formular: C12H18
• Molecular Mass: 162.27132
• Monoisotopic Mass: 162.14085058
• SMILES: Cc1c(c(c(c(c1C)C)C)C)C
• Canonical SMILES: Cc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
• InChIKey: YUWFEBAXEOLKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis(^2H₃)methylbenzene
• IUPAC Traditional name: hexakis(^2H₃)methylbenzene
• Synonyms: Hexamethylbenzene-d18; 六甲基苯-d18

Database IDs

• CAS Number: 4342-40-9
• MDL Number: MFCD00144445
• PubChem SID: 24866632; 162232745
• PubChem CID: 6914134

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0537744
• LogD (pH = 7.4): 5.0537744
• Log P: 5.0537744
• Molar Refractivity: 56.3052 cm^3
• Polarizability: 21.481684 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-167 °C(lit.)
• Mass Shift: M+18

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: C6(CD3)6

DETAILS

Sigma Aldrich - 425397

Packaging
1 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.