methyl 11-methyldodecanoate

• ChemBase ID: 132750
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CC(C)CCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C14H28O2/c1-13(2)11-9-7-5-4-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3
• InChIKey: GSRXTORWPQDOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 11-methyldodecanoate
• IUPAC Traditional name: methyl 11-methyldodecanoate
• Synonyms: 11-Methyllauric acid methyl ester; Methyl 11-methyldodecanoate

Database IDs

• CAS Number: 5129-57-7
• MDL Number: MFCD00083437
• PubChem SID: 24897175; 162227027
• PubChem CID: 4065233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9112215
• LogD (pH = 7.4): 4.9112215
• Log P: 4.9112215
• Molar Refractivity: 67.9973 cm^3
• Polarizability: 27.283884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

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)