(1-13C)octadec-9-enoic acid

• ChemBase ID: 135446
• Molecular Formular: C18H34O2
• Molecular Mass: 283.45401484
• Monoisotopic Mass: 283.25923517
• SMILES: CCCCCCCC/C=C/CCCCCCC[13C](=O)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCC[13C](=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/i18+1
• InChIKey: ZQPPMHVWECSIRJ-CPZJZEHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C)octadec-9-enoic acid
• IUPAC Traditional name: (1-^1^3C)octadec-9-enoic acid
• Synonyms: Oleic acid-1-13C; 油酸-1-13C

Database IDs

• CAS Number: 82005-44-5
• MDL Number: MFCD01073865
• PubChem SID: 24872560; 162229720
• PubChem CID: 71309093

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 13.4 °C(lit.)
• Boiling Point: 192-195 °C/1.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.893 g/mL at 25 °C
• Refractive Index: n20/D 1.4595(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 1
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 283.48 by atom % calculation
• Linear Formula: CH3(CH2)7CH=CH(CH2)713CO2H

DETAILS

Sigma Aldrich - 661589

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.

Sigma Aldrich - 668397

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.

Sigma Aldrich - 490423

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.