(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-13C16)hexadec-9-enoic acid

• ChemBase ID: 136288
• Molecular Formular: C16H30O2
• Molecular Mass: 270.29067741
• Monoisotopic Mass: 270.27825761
• SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)O
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][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)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1
• InChIKey: SECPZKHBENQXJG-BZDICNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadec-9-enoic acid
• IUPAC Traditional name: (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadec-9-enoic acid
• Synonyms: cis-9-Hexadecenoic acid-13C16; Palmitoleic acid-13C16; 顺-9-十六烯酸-13C16; 棕榈油酸-13C16

Database IDs

• MDL Number: MFCD16621502
• PubChem SID: 162230558
• PubChem CID: 71309704

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

• Melting Point: 0.5 °C(lit.)
• Boiling Point: 162 °C/0.6 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.950 g/mL at 20 °C
• Mass Shift: M+16

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 270.13 by atom % calculation
• Linear Formula: 13CH3(13CH2)513CH=13CH(13CH2)713COOH

DETAILS

Sigma Aldrich - 724173

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.