methyl (1-13C)octadec-9-enoate

• ChemBase ID: 135218
• Molecular Formular: C19H36O2
• Molecular Mass: 297.48059484
• Monoisotopic Mass: 297.27488523
• SMILES: CCCCCCCC/C=C/CCCCCCC[13C](=O)OC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCC[13C](=O)OC
• InChI: InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/i19+1
• InChIKey: QYDYPVFESGNLHU-QHPTYGIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1-^1^3C)octadec-9-enoate
• IUPAC Traditional name: methyl (1-^1^3C)octadec-9-enoate
• Synonyms: Methyl oleate-1-13C; 油酸甲酯-1-13C

Database IDs

• MDL Number: MFCD00270058
• PubChem SID: 162229493
• PubChem CID: 71309156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.9296927
• LogD (pH = 7.4): 6.9296927
• Log P: 6.9296927
• Molar Refractivity: 92.1713 cm^3
• Polarizability: 36.271923 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 218 °C/20 mmHg
• Density: 0.877 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• German water hazard class: 1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 297.50 by atom % calculation
• Linear Formula: CH3(CH2)7CHCH(CH2)713CO2CH3

DETAILS

Sigma Aldrich - 605867

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.