1-[(1,2,3,4,5,6-13C6)phenyl]dodecan-1-one

• ChemBase ID: 135355
• Molecular Formular: C18H28O
• Molecular Mass: 266.37024903
• Monoisotopic Mass: 266.23414454
• SMILES: CCCCCCCCCCCC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: CCCCCCCCCCCC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C18H28O/c1-2-3-4-5-6-7-8-9-13-16-18(19)17-14-11-10-12-15-17/h10-12,14-15H,2-9,13,16H2,1H3/i10+1,11+1,12+1,14+1,15+1,17+1
• InChIKey: DJNJZIFFCJTUDS-ITMBUKKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2,3,4,5,6-^1^3C₆)phenyl]dodecan-1-one
• IUPAC Traditional name: 1-[(1,2,3,4,5,6-^1^3C₆)phenyl]dodecan-1-one
• Synonyms: Dodecanophen-13C6-one; 1-Phenyl-13C6-1-dodecanone; 咯苯酮-13C6; 1-苯基-13C6-1-十二酮

Database IDs

• MDL Number: MFCD04118160
• PubChem SID: 162229629
• PubChem CID: 66995206

CALCULATED PROPERTIES

• Acid pKa: 17.150484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2325473
• LogD (pH = 7.4): 6.2325473
• Log P: 6.2325473
• Molar Refractivity: 82.4967 cm^3
• Polarizability: 32.538418 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 266.33 by atom % calculation
• Linear Formula: 13C6H5-C(O)CH2(CH2)9CH3

DETAILS

Sigma Aldrich - 604283

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.