methyl (2H33)heptadecanoate

• ChemBase ID: 136526
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
• InChIKey: HUEBIMLTDXKIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (^2H₃₃)heptadecanoate
• IUPAC Traditional name: methyl (^2H₃₃)heptadecanoate
• Synonyms: Heptadecanoic acid-d33 methyl ester; Methyl margarate-d33; Methyl heptadecanoate-d33

Database IDs

• CAS Number: 1219804-81-5
• MDL Number: MFCD03428281
• PubChem SID: 162230796
• PubChem CID: 71309888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.8470454
• LogD (pH = 7.4): 6.8470454
• Log P: 6.8470454
• Molar Refractivity: 86.4537 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 29.8-30.3 °C(lit.)
• Boiling Point: 152-153 °C/0.05 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Mass Shift: M+33

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥97.5% (GC); 98% (CP)
• Isotopic Purity: ≥97.5 atom % D (NMR); 98 atom % D
• Shelf Life: (limited shelf life, expiry date on the label)
• Mol. Weight: mol wt 317.02 by atom % calculation
• Linear Formula: CD3(CD2)15COOCH3
• Empirical Formula (Hill Notation): C18D33H3O2

DETAILS

Sigma Aldrich - 733148

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.