methyl 2-hydroxytetradecanoate

• ChemBase ID: 131767
• Molecular Formular: C15H30O3
• Molecular Mass: 258.3969
• Monoisotopic Mass: 258.21949482
• SMILES: CCCCCCCCCCCCC(C(=O)OC)O
• Canonical SMILES: CCCCCCCCCCCCC(C(=O)OC)O
• InChI: InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14,16H,3-13H2,1-2H3
• InChIKey: ATFSJSYRBAGGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxytetradecanoate
• IUPAC Traditional name: methyl 2-hydroxytetradecanoate
• Synonyms: DL-α-Hydroxymyristic acid methyl ester; Methyl 2-hydroxytetradecanoate

Database IDs

• CAS Number: 56009-40-6
• MDL Number: MFCD00083376
• PubChem SID: 162226044; 24895776
• PubChem CID: 607910

CALCULATED PROPERTIES

• Acid pKa: 12.708267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6422734
• LogD (pH = 7.4): 4.6422715
• Log P: 4.6422734
• Molar Refractivity: 74.1429 cm^3
• Polarizability: 29.738844 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

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% (capillary GC)