methyl 2-hydroxydocosanoate

• ChemBase ID: 132487
• Molecular Formular: C23H46O3
• Molecular Mass: 370.60954
• Monoisotopic Mass: 370.34469533
• SMILES: CCCCCCCCCCCCCCCCCCCCC(C(=O)OC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCC(C(=O)OC)O
• InChI: InChI=1S/C23H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(25)26-2/h22,24H,3-21H2,1-2H3
• InChIKey: KUHHQOLYDNMSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxydocosanoate
• IUPAC Traditional name: methyl 2-hydroxydocosanoate
• Synonyms: DL-α-Hydroxybehenic acid methyl ester; Methyl 2-hydroxydocosanoate; Methyl 2-hydroxybehenate

Database IDs

• CAS Number: 13980-17-1
• MDL Number: MFCD00083372
• PubChem SID: 162226764; 24895730
• PubChem CID: 566217

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 12.708267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.198823
• LogD (pH = 7.4): 8.198821
• Log P: 8.198823
• Molar Refractivity: 110.9509 cm^3
• Polarizability: 44.4851 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 21

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