(1,2,3,7,8-13C5)octadec-9-enoic acid

• ChemBase ID: 136309
• Molecular Formular: C18H34O2
• Molecular Mass: 287.42463419
• Monoisotopic Mass: 287.27265452
• SMILES: CCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCC/C=C/[13CH2][13CH2]CCC[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)/b10-9+/i11+1,12+1,16+1,17+1,18+1
• InChIKey: ZQPPMHVWECSIRJ-CLWZAQNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,7,8-^1^3C₅)octadec-9-enoic acid; (9E)-(1,2,3,7,8-^1^3C₅)octadec-9-enoic acid
• IUPAC Traditional name: (1,2,3,7,8-^1^3C₅)octadec-9-enoic acid; (9E)-(1,2,3,7,8-^1^3C₅)octadec-9-enoic acid
• Synonyms: cis-9-Octadecenoic acid-1,2,3,7,8-13C5; Elainic acid-1,2,3,7,8-13C5; Oleic acid-1,2,3,7,8-13C5; trans-Oleic acid-1,2,3,7,8-13C5; Elaidic acid-1,2,3,7,8-13C5; trans-9-Octadecenoic acid-1,2,3,7,8-13C5; 凝油酸-1,2,3,7,8-13C5; 反油酸-1,2,3,7,8-13C5; 反-9-十八烯酸-1,2,3,7,8-13C5

Database IDs

• CAS Number: 1255644-48-4
• MDL Number: MFCD19443637; MFCD17015277
• PubChem SID: 162230579
• PubChem CID: 71309720

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: 13-14 °C(lit.); 42-44 °C(lit.)
• Boiling Point: 194-195 °C/1.2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.910 g/mL at 25 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP); 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 287.37 by atom % calculation
• Linear Formula: CH3(CH2)7CH=CH(13CH2)2(CH2)3(13CH2)213COOH
• Empirical Formula (Hill Notation): 13C5C13H34O2

DETAILS

Sigma Aldrich - 749079

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 - 722790

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.