methyl 13-methyltetradecanoate

• ChemBase ID: 132751
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CC(C)CCCCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
• InChIKey: OGGUSDOXMVVCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 13-methyltetradecanoate
• IUPAC Traditional name: methyl 13-methyltetradecanoate
• Synonyms: 13-Methyltetradecanoic acid methyl ester; Methyl 13-methylmyristate

Database IDs

• CAS Number: 5129-59-9
• MDL Number: MFCD00083432
• PubChem SID: 24897144; 162227028
• PubChem CID: 5077204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.800359
• LogD (pH = 7.4): 5.800359
• Log P: 5.800359
• Molar Refractivity: 77.1993 cm^3
• Polarizability: 30.972935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• 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)