methyl 14-methylpentadecanoate

• ChemBase ID: 132195
• Molecular Formular: C17H34O2
• Molecular Mass: 270.45066
• Monoisotopic Mass: 270.25588033
• SMILES: CC(C)CCCCCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
• InChIKey: WAKCWJNDXBPEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 14-methylpentadecanoate
• IUPAC Traditional name: methyl 14-methylpentadecanoate
• Synonyms: 14-Methylpentadecanoic acid methyl ester; Methyl isopalmitate; Methyl 14-methylpentadecanoate

Database IDs

• CAS Number: 5129-60-2
• MDL Number: MFCD00083430
• PubChem SID: 162226472
• PubChem CID: 21205

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2449274
• LogD (pH = 7.4): 6.2449274
• Log P: 6.2449274
• Molar Refractivity: 81.8003 cm^3
• Polarizability: 32.81786 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• 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