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

• ChemBase ID: 135106
• Molecular Formular: C17H34O2
• Molecular Mass: 286.33313741
• Monoisotopic Mass: 286.30955774
• SMILES: CO[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
• Canonical SMILES: [13CH3][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13C](=O)OC
• InChI: InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3/i1+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+1,17+1
• InChIKey: FLIACVVOZYBSBS-RHVLFXCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecanoate
• IUPAC Traditional name: methyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-^1^3C₁₆)hexadecanoate
• Synonyms: Methylhexadecanoate-13C16; Methyl palmitate-13C16; 十六酸甲酯-13C16; 棕榈酸甲酯-13C16

Database IDs

• MDL Number: MFCD01075551
• PubChem SID: 162229381
• PubChem CID: 71309087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.402477
• LogD (pH = 7.4): 6.402477
• Log P: 6.402477
• Molar Refractivity: 81.8527 cm^3
• Polarizability: 32.81786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 185 °C/10 mmHg
• Density: 0.933 g/mL at 25 °C
• Mass Shift: M+16

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 296.20 by atom % calculation
• Linear Formula: 13CH3(13CH2)1413CO2CH3

DETAILS

Sigma Aldrich - 605697

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.