methyl 19-methylicosanoate

• ChemBase ID: 133685
• Molecular Formular: C22H44O2
• Molecular Mass: 340.58356
• Monoisotopic Mass: 340.33413065
• SMILES: CC(C)CCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C22H44O2/c1-21(2)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(23)24-3/h21H,4-20H2,1-3H3
• InChIKey: CMVPFMWIPGEIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 19-methylicosanoate
• IUPAC Traditional name: methyl 19-methylicosanoate
• Synonyms: 19-Methylarachidic acid methyl ester; Methyl 19-methyleicosanoate

Database IDs

• CAS Number: 95799-86-3
• MDL Number: MFCD00083423
• PubChem SID: 162227962; 24897032
• PubChem CID: 4580601

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.467771
• LogD (pH = 7.4): 8.467771
• Log P: 8.467771
• Molar Refractivity: 104.8053 cm^3
• Polarizability: 42.04512 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• 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: ≥98% (capillary GC)