1-undecyl(1,2,3,4,5,6-13C6)benzene

• ChemBase ID: 135088
• Molecular Formular: C17H28
• Molecular Mass: 238.36014903
• Monoisotopic Mass: 238.23922992
• SMILES: CCCCCCCCCCC[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: CCCCCCCCCCC[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C17H28/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h10,12-13,15-16H,2-9,11,14H2,1H3/i10+1,12+1,13+1,15+1,16+1,17+1
• InChIKey: XBEADGFTLHRJRB-QPXULEPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-undecyl(1,2,3,4,5,6-^1^3C₆)benzene
• IUPAC Traditional name: 1-undecyl(1,2,3,4,5,6-^1^3C₆)benzene
• Synonyms: Lauryl(benzene-13C6); Dodecyl(benzene-13C6); 月桂基(苯-13C6); 十二烷基(苯-13C6)

Database IDs

• PubChem SID: 162229363
• PubChem CID: 71309074

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.932354
• LogD (pH = 7.4): 6.932354
• Log P: 6.932354
• Molar Refractivity: 77.1092 cm^3
• Polarizability: 30.62943 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Mass Shift: M+6

Safety Information

• German water hazard class: 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 252.35 by atom % calculation
• Linear Formula: 13C6H5-(CH2)11CH3

DETAILS

Sigma Aldrich - 604410

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.