1-[(1,2-13C2)pentan-2-yl]naphthalene

• ChemBase ID: 135140
• Molecular Formular: C15H18
• Molecular Mass: 200.28872968
• Monoisotopic Mass: 200.14756025
• SMILES: CCC[13CH]([13CH3])c1cccc2c1cccc2
• Canonical SMILES: CCC[13CH](c1cccc2c1cccc2)[13CH3]
• InChI: InChI=1S/C15H18/c1-3-7-12(2)14-11-6-9-13-8-4-5-10-15(13)14/h4-6,8-12H,3,7H2,1-2H3/i2+1,12+1
• InChIKey: MXJUSBINYALFBD-YZGYIGAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-^1^3C₂)pentan-2-yl]naphthalene
• IUPAC Traditional name: 1-[(1,2-^1^3C₂)pentan-2-yl]naphthalene
• Synonyms: 2-(1-Naphthyl)pentane-1,2-13C2; 2-(1-萘基)戊烷-1,2-13C2

Database IDs

• MDL Number: MFCD04118165
• PubChem SID: 162229415
• PubChem CID: 71309109

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.096869
• LogD (pH = 7.4): 5.096869
• Log P: 5.096869
• Molar Refractivity: 65.901 cm^3
• Polarizability: 27.193733 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 200.29 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C13H18

DETAILS

Sigma Aldrich - 604429

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.