methyl octacosanoate

• ChemBase ID: 158343
• Molecular Formular: C29H58O2
• Molecular Mass: 438.76962
• Monoisotopic Mass: 438.4436811
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C29H58O2/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)31-2/h3-28H2,1-2H3
• InChIKey: ZKHOYAKAFALNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl octacosanoate
• IUPAC Traditional name: methyl octacosanoate
• Synonyms: Octacosanoic acid methyl ester; Methyl octacosanoate; 二十八酸甲酯; 甲基二十八酸酯

Database IDs

• CAS Number: 55682-92-3
• EC Number: 259-754-6
• MDL Number: MFCD00042896
• Beilstein Number: 1802980
• PubChem SID: 162252479; 24886705
• PubChem CID: 41518

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.737301
• LogD (pH = 7.4): 11.737301
• Log P: 11.737301
• Molar Refractivity: 137.0647 cm^3
• Polarizability: 54.967594 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-69 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)26COOCH3