methyl heptacosanoate

• ChemBase ID: 133777
• Molecular Formular: C28H56O2
• Molecular Mass: 424.74304
• Monoisotopic Mass: 424.42803103
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C28H56O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30-2/h3-27H2,1-2H3
• InChIKey: SCVPLVIKFSVDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl heptacosanoate
• IUPAC Traditional name: methyl heptacosanoate
• Synonyms: Heptacosanoic acid methyl ester; Methyl heptacosanoate

Database IDs

• CAS Number: 55682-91-2
• MDL Number: MFCD00057798
• Beilstein Number: 1801611
• PubChem SID: 24895752; 162228054
• PubChem CID: 41517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.292732
• LogD (pH = 7.4): 11.292732
• Log P: 11.292732
• Molar Refractivity: 132.4637 cm^3
• Polarizability: 53.121334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99%