1-{2-[bis(2H3)methyl(2H3)phenyl](2H4)ethyl}(2H5)benzene

• ChemBase ID: 136178
• Molecular Formular: C16H18
• Molecular Mass: 210.31412
• Monoisotopic Mass: 210.14085058
• SMILES: c1ccc(cc1)CCc1cccc(c1C)C
• Canonical SMILES: Cc1c(cccc1C)CCc1ccccc1
• InChI: InChI=1S/C16H18/c1-13-7-6-10-16(14(13)2)12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3
• InChIKey: SZFXZCSXSJOEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[bis(^2H₃)methyl(^2H₃)phenyl](^2H₄)ethyl}(^2H₅)benzene
• IUPAC Traditional name: 1-{2-[bis(^2H₃)methyl(^2H₃)phenyl](^2H₄)ethyl}(^2H₅)benzene
• Synonyms: Phenyl o-xylyethane-d18; 1,2-二甲基-4-(1-苯乙基)苯-d18

Database IDs

• MDL Number: MFCD09842649
• PubChem SID: 162230449
• PubChem CID: 71309646

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5364513
• LogD (pH = 7.4): 5.5364513
• Log P: 5.5364513
• Molar Refractivity: 70.4786 cm^3
• Polarizability: 27.474497 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+18

Product Information

• Isotopic Purity: 98 atom % D

DETAILS

Sigma Aldrich - 616893

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.