methyl 2-hydroxytetracosanoate

• ChemBase ID: 131494
• Molecular Formular: C25H50O3
• Molecular Mass: 398.6627
• Monoisotopic Mass: 398.37599546
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCC(C(=O)OC)O
• InChI: InChI=1S/C25H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(27)28-2/h24,26H,3-23H2,1-2H3
• InChIKey: MSVLAXSCPVNLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxytetracosanoate
• IUPAC Traditional name: methyl 2-hydroxytetracosanoate
• Synonyms: DL-2-Hydroxytetracosanoic acid methyl ester; Methyl (±)-2-hydroxytetracosanoate

Database IDs

• CAS Number: 2433-95-6
• MDL Number: MFCD00214302
• PubChem SID: 24895797; 162225772
• PubChem CID: 3584311

CALCULATED PROPERTIES

• Acid pKa: 12.708267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.08796
• LogD (pH = 7.4): 9.087958
• Log P: 9.08796
• Molar Refractivity: 120.1529 cm^3
• Polarizability: 48.17435 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 23
• 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% (GC)