octadecanoyl octadecanoate

• ChemBase ID: 111315
• Molecular Formular: C36H70O3
• Molecular Mass: 550.9392
• Monoisotopic Mass: 550.5324961
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C36H70O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
• InChIKey: WVJVHUWVQNLPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecanoyl octadecanoate
• IUPAC Traditional name: octadecanoic acid, anhydride
• Synonyms: STEARIC ANHYDRIDE; Stearic anhydride; Octadecanoic anhydride; 十八酸酐; 硬脂酸酐

Database IDs

• CAS Number: 638-08-4
• EC Number: 211-318-6
• MDL Number: MFCD00009004
• Beilstein Number: 445979
• PubChem SID: 24888431; 24899636; 162097074
• PubChem CID: 69485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 14.425612
• LogD (pH = 7.4): 14.425612
• Log P: 14.425612
• Molar Refractivity: 169.3658 cm^3
• Polarizability: 67.92365 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 70-72 °C; 70-72 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: [CH3(CH2)16CO]2O

DETAILS

MP Biomedicals - 05218602

MP Biomedicals Rare Chemical collection

Sigma Aldrich - S5128

包装
50, 100 g in poly bottle