(11E)-(1,2,3,9,10-13C5)octadec-11-enoic acid

• ChemBase ID: 136311
• Molecular Formular: C18H34O2
• Molecular Mass: 287.42463419
• Monoisotopic Mass: 287.27265452
• SMILES: CCCCCC/C=C/[13CH2][13CH2]CCCCC[13CH2][13CH2][13C](=O)O
• Canonical SMILES: CCCCCC/C=C/[13CH2][13CH2]CCCCC[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/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+/i9+1,10+1,16+1,17+1,18+1
• InChIKey: UWHZIFQPPBDJPM-HRAXCDOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11E)-(1,2,3,9,10-^1^3C₅)octadec-11-enoic acid
• IUPAC Traditional name: (11E)-(1,2,3,9,10-^1^3C₅)octadec-11-enoic acid
• Synonyms: trans-Vaccenic acid-1,2,3,9,10-13C5; trans-11-Octadecenoic acid-1,2,3,9,10-13C5; 反-异油酸-1,2,3,9,10-13C5; 反-11-十八烯酸-1,2,3,9,10-13C5

Database IDs

• CAS Number: 1255644-59-7
• MDL Number: MFCD17015275
• PubChem SID: 162230581
• PubChem CID: 71309722

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.127993
• LogD (pH = 7.4): 4.368858
• 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: 43-44 °C(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 287.37 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C13H34O2

DETAILS

Sigma Aldrich - 722855

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.