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

• ChemBase ID: 136310
• Molecular Formular: C16H30O2
• Molecular Mass: 259.37147419
• Monoisotopic Mass: 259.24135439
• SMILES: CCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
• Canonical SMILES: CCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+/i9+1,10+1,14+1,15+1,16+1
• InChIKey: SECPZKHBENQXJG-JUEUFVFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9E)-(1,2,3,7,8-^1^3C₅)hexadec-9-enoic acid
• IUPAC Traditional name: (9E)-(1,2,3,7,8-^1^3C₅)hexadec-9-enoic acid
• Synonyms: Palmitelaidic acid-1,2,3,7,8-13C5; trans-9-Hexadecenoic acid-1,2,3,7,8-13C5; 棕榈烯酸-1,2,3,7,8-13C5; 反-9-十六烯酸-1,2,3,7,8-13C5

Database IDs

• CAS Number: 1255644-44-0
• MDL Number: MFCD17015276
• PubChem SID: 162230580
• PubChem CID: 71309721

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.266728
• LogD (pH = 7.4): 3.5130713
• Log P: 5.894661
• Molar Refractivity: 78.2002 cm^3
• Polarizability: 30.475595 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 259.32 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C11H30O2

DETAILS

Sigma Aldrich - 722774

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.