methyl 12-methyltridecanoate

• ChemBase ID: 153446
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CC(C)CCCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17-3/h14H,4-13H2,1-3H3
• InChIKey: FLESKWMKPOBWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-methyltridecanoate
• IUPAC Traditional name: methyl 12-methyltridecanoate
• Synonyms: 12-Methyltridecanoic acid methyl ester; Methyl isomyristate; Methyl 12-methyltridecanoate

Database IDs

• CAS Number: 5129-58-8
• MDL Number: MFCD00083436
• PubChem SID: 24897163; 162247585
• PubChem CID: 21204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.35579
• LogD (pH = 7.4): 5.35579
• Log P: 5.35579
• Molar Refractivity: 72.5983 cm^3
• Polarizability: 29.128262 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• 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% (capillary GC)
• Empirical Formula (Hill Notation): C15H30O2