bis(2H5)ethyl(2H4)benzene

• ChemBase ID: 136666
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: c1cc(ccc1CC)CC
• Canonical SMILES: CCc1ccc(cc1)CC
• InChI: InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
• InChIKey: DSNHSQKRULAAEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₅)ethyl(^2H₄)benzene
• IUPAC Traditional name: bis(^2H₅)ethyl(^2H₄)benzene
• Synonyms: 1,4-Diethylbenzene-d14

Database IDs

• MDL Number: MFCD06658882
• PubChem SID: 162230936
• PubChem CID: 71309970

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.889226
• LogD (pH = 7.4): 3.889226
• Log P: 3.889226
• Molar Refractivity: 45.3424 cm^3
• Polarizability: 17.805746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43 °C(lit.)
• Boiling Point: 184 °C(lit.)
• Density: 0.95 g/mL at 25 °C(lit.)
• Mass Shift: M+14

Product Information

• Purity: 96% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 147.88 by atom % calculation
• Empirical Formula (Hill Notation): C10D14

DETAILS

Sigma Aldrich - 686999

包装
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