heptadecanoyl heptadecanoate

• ChemBase ID: 132249
• Molecular Formular: C34H66O3
• Molecular Mass: 522.88604
• Monoisotopic Mass: 522.50119597
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C34H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)37-34(36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
• InChIKey: KPELOSDOWOWZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecanoyl heptadecanoate
• IUPAC Traditional name: heptadecanoyl heptadecanoate
• Synonyms: Heptadecanoic anhydride

Database IDs

• CAS Number: 59252-36-7
• MDL Number: MFCD00056219
• PubChem SID: 24895687; 162226526
• PubChem CID: 4617097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.536475
• LogD (pH = 7.4): 13.536475
• Log P: 13.536475
• Molar Refractivity: 160.1638 cm^3
• Polarizability: 64.23216 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

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