methyl pentacosanoate

• ChemBase ID: 153348
• Molecular Formular: C26H52O2
• Molecular Mass: 396.68988
• Monoisotopic Mass: 396.3967309
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C26H52O2/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)28-2/h3-25H2,1-2H3
• InChIKey: WOPKHAQDUMDJIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl pentacosanoate
• IUPAC Traditional name: methyl pentacosanoate
• Synonyms: Methyl pentacosanoate; 二十五烷酸甲酯

Database IDs

• CAS Number: 55373-89-2
• EC Number: 259-617-0
• MDL Number: MFCD00048674
• Beilstein Number: 1799674
• PubChem SID: 162247487; 24887004
• PubChem CID: 41431

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.403595
• LogD (pH = 7.4): 10.403595
• Log P: 10.403595
• Molar Refractivity: 123.2617 cm^3
• Polarizability: 49.428974 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 59-62 °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)23COOCH3