methyl 11-methyltridecanoate

• ChemBase ID: 131409
• Molecular Formular: C15H30O2
• Molecular Mass: 242.3975
• Monoisotopic Mass: 242.2245802
• SMILES: CCC(C)CCCCCCCCCC(=O)OC
• Canonical SMILES: CCC(CCCCCCCCCC(=O)OC)C
• InChI: InChI=1S/C15H30O2/c1-4-14(2)12-10-8-6-5-7-9-11-13-15(16)17-3/h14H,4-13H2,1-3H3
• InChIKey: KXVISLMYSJMHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 11-methyltridecanoate
• IUPAC Traditional name: methyl 11-methyltridecanoate
• Synonyms: 11-Methyltridecanoic acid methyl ester; Methyl 11-methyltridecanoate

Database IDs

• CAS Number: 5487-62-7
• MDL Number: MFCD00053777
• PubChem SID: 162225687
• PubChem CID: 14122942

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