methyl 12-methyltetradecanoate

• ChemBase ID: 132752
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CCC(C)CCCCCCCCCCC(=O)OC
• Canonical SMILES: CCC(CCCCCCCCCCC(=O)OC)C
• InChI: InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
• InChIKey: BJIUDNXPLSJWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-methyltetradecanoate
• IUPAC Traditional name: methyl 12-methyltetradecanoate
• Synonyms: 12-Methyltetradecanoic acid methyl ester; Methyl 12-methylmyristate

Database IDs

• CAS Number: 5129-66-8
• MDL Number: MFCD00053774
• PubChem SID: 162227029; 24896875
• PubChem CID: 21206

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
• Storage Temperature: 2-8°C