propan-2-yl (1,2-13C2)tetradecanoate

• ChemBase ID: 136633
• Molecular Formular: C17H34O2
• Molecular Mass: 272.43596968
• Monoisotopic Mass: 272.26259
• SMILES: CCCCCCCCCCCC[13CH2][13C](=O)OC(C)C
• Canonical SMILES: CCCCCCCCCCCC[13CH2][13C](=O)OC(C)C
• InChI: InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3/i15+1,17+1
• InChIKey: AXISYYRBXTVTFY-YSNSLIITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (1,2-^1^3C₂)tetradecanoate
• IUPAC Traditional name: isopropyl (1,2-^1^3C₂)tetradecanoate
• Synonyms: Isopropyl myristate-1,2-13C2

Database IDs

• MDL Number: MFCD20527185
• PubChem SID: 162230903
• PubChem CID: 71309957

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2867227
• LogD (pH = 7.4): 6.2867227
• Log P: 6.2867227
• Molar Refractivity: 81.8181 cm^3
• Polarizability: 32.81786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 193 °C/20 mmHg(lit.)
• Mass Shift: M+2

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 272.42 by atom % calculation
• Bulk Density: 0.856 g/mL(lit.)
• Linear Formula: CH3(CH2)1113CH213COOCH(CH3)2

DETAILS

Sigma Aldrich - 678090

包装
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.