octadec-9-enoyl octadec-9-enoate

• ChemBase ID: 138277
• Molecular Formular: C36H66O3
• Molecular Mass: 546.90744
• Monoisotopic Mass: 546.50119597
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C36H66O3/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/h17-20H,3-16,21-34H2,1-2H3
• InChIKey: OCNZHGHKKQOQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-9-enoyl octadec-9-enoate
• IUPAC Traditional name: octadec-9-enoyl octadec-9-enoate
• Synonyms: cis-9-Octadecenoic anhydride; Oleic anhydride; 顺式-9-十八碳烯酸酐; 油酸酐

Database IDs

• CAS Number: 24909-72-6
• EC Number: 246-522-4
• MDL Number: MFCD00010459
• Beilstein Number: 1730211
• PubChem SID: 24886789; 162232534
• PubChem CID: 6183559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.701769
• LogD (pH = 7.4): 13.701769
• Log P: 13.701769
• Molar Refractivity: 171.599 cm^3
• Polarizability: 67.4526 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 22-24 °C(lit.)
• Boiling Point: 200-215 °C/11 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F

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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Linear Formula: [CH3(CH2)7CH=CH(CH2)7CO]2O

DETAILS

Sigma Aldrich - 284157

Packaging
5 g in ampule

Sigma Aldrich - 75095

Packaging
1 g in glass bottle