hexadecanoyl hexadecanoate

• ChemBase ID: 131617
• Molecular Formular: C32H62O3
• Molecular Mass: 494.83288
• Monoisotopic Mass: 494.46989584
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H62O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)35-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
• InChIKey: QWZBEFCPZJWDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecanoyl hexadecanoate
• IUPAC Traditional name: hexadecanoic acid, anhydride
• Synonyms: Palmitic anhydride; Hexadecanoic anhydride; 十六酸酐; 棕榈酸酐

Database IDs

• CAS Number: 623-65-4
• EC Number: 210-805-0
• MDL Number: MFCD00008992
• Beilstein Number: 1807507
• PubChem SID: 162225894; 24857243; 24898705; 24886939
• PubChem CID: 69339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.647338
• LogD (pH = 7.4): 12.647338
• Log P: 12.647338
• Molar Refractivity: 150.9618 cm^3
• Polarizability: 60.540977 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 61-64 °C; 61-64 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~99%; ~99% fatty acid basis; ≥90%; ≥99.0% (GC); 97%
• Grade: puriss.
• Type: Grade II
• Linear Formula: [CH3(CH2)14CO]2O

DETAILS

Sigma Aldrich - 286508

Packaging
1 g in glass bottle