(9,10-13C2)octadec-9-enoic acid

• ChemBase ID: 136571
• Molecular Formular: C18H34O2
• Molecular Mass: 284.44666968
• Monoisotopic Mass: 284.26259
• SMILES: CCCCCCCC/[13CH]=[13CH]/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC/[13CH]=[13CH]/CCCCCCCC(=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)/i9+1,10+1
• InChIKey: ZQPPMHVWECSIRJ-OJJJIBSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9,10-^1^3C₂)octadec-9-enoic acid
• IUPAC Traditional name: (9,10-^1^3C₂)octadec-9-enoic acid
• Synonyms: Oleic acid-9,10-13C2; 油酸-9,10-13C2

Database IDs

• CAS Number: 1173097-41-0
• MDL Number: MFCD08702941
• PubChem SID: 162230841
• PubChem CID: 71309921

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: 0.896 g/mL at 25 °C
• Mass Shift: M+2

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: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 284.45 by atom % calculation
• Linear Formula: CH3(CH2)713CH=13CH(CH2)7CO2H

DETAILS

Sigma Aldrich - 646466

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.