octadecyl octadecanoate

• ChemBase ID: 104634
• Molecular Formular: C36H72O2
• Molecular Mass: 536.95568
• Monoisotopic Mass: 536.55323154
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C36H72O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
• InChIKey: NKBWPOSQERPBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl octadecanoate
• IUPAC Traditional name: octadecyl octadecanoate
• Synonyms: Stearic acid stearyl ester; Stearyl stearate; Stearyl stearate; STEARIC ACID STEARYL ESTER; 硬脂酸十八酯; 硬脂酸十八醇脂

Database IDs

• CAS Number: 2778-96-3
• EC Number: 220-476-5
• MDL Number: MFCD00056225
• Beilstein Number: 1807499
• PubChem SID: 24870133; 162091681; 24888452
• PubChem CID: 17720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.839475
• LogD (pH = 7.4): 14.839475
• Log P: 14.839475
• Molar Refractivity: 169.3423 cm^3
• Polarizability: 67.89258 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~99%; ≥98.0% (GC); 99%
• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3(CH2)16COO(CH2)17CH3

DETAILS

MP Biomedicals - 02156662

Purity: 99%