(11Z)-(1-13C)octadec-11-enoic acid

• ChemBase ID: 136051
• Molecular Formular: C18H34O2
• Molecular Mass: 283.45401484
• Monoisotopic Mass: 283.25923517
• SMILES: CCCCCC/C=C\CCCCCCCCC[13C](=O)O
• Canonical SMILES: CCCCCC/C=C\CCCCCCCCC[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-/i18+1
• InChIKey: UWHZIFQPPBDJPM-WSYCZJLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z)-(1-^1^3C)octadec-11-enoic acid
• IUPAC Traditional name: (11Z)-(1-^1^3C)octadec-11-enoic acid
• Synonyms: cis-Vaccenic acid-1-13C; 顺式-十八碳烯酸-1-13C

Database IDs

• CAS Number: 1173097-62-5
• MDL Number: MFCD08702937
• PubChem SID: 162230322
• PubChem CID: 71309566

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

• Flash Point: 112 °C; 233.6 °F
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 283.48 by atom % calculation
• Empirical Formula (Hill Notation): 13CC17H34O2

DETAILS

Sigma Aldrich - 646083

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.