(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadec-9-enoic acid

• ChemBase ID: 149486
• Molecular Formular: C18H34O2
• Molecular Mass: 300.32914708
• Monoisotopic Mass: 300.31626741
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][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)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1
• InChIKey: ZQPPMHVWECSIRJ-HXPQJNGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadec-9-enoic acid
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadec-9-enoic acid
• Synonyms: Oleic acid-ul-13C; Oleic acid-13C18; 油酸-ul-13C; 油酸-13C18

Database IDs

• CAS Number: 312623-86-2
• MDL Number: MFCD00145035
• PubChem SID: 24872561; 162243651
• PubChem CID: 71309454

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.)
• Density: 0.947 g/mL at 25 °C
• Refractive Index: n20/D 1.4595(lit.)
• Mass Shift: M+18

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 300.15 by atom % calculation
• Linear Formula: 13CH3(13CH2)713CH=13CH(13CH2)713CO2H

DETAILS

Sigma Aldrich - 490431

Packaging
100 mg in ampule
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.