methyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-13C18)octadecanoate

• ChemBase ID: 135107
• Molecular Formular: C19H38O2
• Molecular Mass: 316.37160708
• Monoisotopic Mass: 316.34756754
• SMILES: CO[13C](=O)[13CH2][13CH2][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][13CH2][13CH2][13C](=O)OC
• InChI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3/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+1,18+1,19+1
• InChIKey: HPEUJPJOZXNMSJ-XKFLGDHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadecanoate
• IUPAC Traditional name: methyl (1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-^1^3C₁₈)octadecanoate
• Synonyms: Methyl octadecanoate-13C18; Methyl stearate-13C18; 十八酸甲酯-13C18; 硬脂酸甲酯-13C18

Database IDs

• CAS Number: 56599-84-9
• MDL Number: MFCD01075558
• PubChem SID: 162229382
• PubChem CID: 71309088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.291614
• LogD (pH = 7.4): 7.291614
• Log P: 7.291614
• Molar Refractivity: 91.0547 cm^3
• Polarizability: 36.50831 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.)
• Boiling Point: 181-182 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Mass Shift: M+18

Safety Information

• German water hazard class: 3
• Safety Statements: 39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 316.22 by atom % calculation
• Linear Formula: 13CH3(13CH2)1613CO2CH3

DETAILS

Sigma Aldrich - 605719

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.