1-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl](2H5)benzene

• ChemBase ID: 136133
• Molecular Formular: C16H14
• Molecular Mass: 206.28236
• Monoisotopic Mass: 206.10955045
• SMILES: c1ccc(cc1)/C=C/C=C/c1ccccc1
• Canonical SMILES: C(=C\c1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
• InChIKey: JFLKFZNIIQFQBS-FNCQTZNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl](^2H₅)benzene
• IUPAC Traditional name: 1-[(1E,3E)-4-phenylbuta-1,3-dien-1-yl](^2H₅)benzene
• Synonyms: trans/trans-1-Phenyl-d5-4-phenyl-1,3-butadiene; 反,反-1,4-二苯基-d5-1,3-丁二烯

Database IDs

• MDL Number: MFCD08702892
• PubChem SID: 162230404
• PubChem CID: 71309615

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8403025
• LogD (pH = 7.4): 4.8403025
• Log P: 4.8403025
• Molar Refractivity: 71.8314 cm^3
• Polarizability: 27.168444 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 211.23 by atom % calculation
• Empirical Formula (Hill Notation): C16D5H9

DETAILS

Sigma Aldrich - 616885

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.