methyl hexacosanoate

• ChemBase ID: 155149
• Molecular Formular: C27H54O2
• Molecular Mass: 410.71646
• Monoisotopic Mass: 410.41238097
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C27H54O2/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)29-2/h3-26H2,1-2H3
• InChIKey: VHUJBYYFFWDLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl hexacosanoate
• IUPAC Traditional name: methyl hexacosanoate
• Synonyms: Hexacosanoic acid methyl ester; Methyl hexacosanoate; 蜡酸甲酯; 二十六烷酸甲酯

Database IDs

• CAS Number: 5802-82-4
• EC Number: 227-355-6
• MDL Number: MFCD00042895
• Beilstein Number: 1800770
• PubChem SID: 24895740; 24874244; 162249287
• PubChem CID: 22048

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.848164
• LogD (pH = 7.4): 10.848164
• Log P: 10.848164
• Molar Refractivity: 127.8627 cm^3
• Polarizability: 51.275124 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 63-66 °C

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% (capillary GC); ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)24COOCH3