methyl 10-methylundecanoate

• ChemBase ID: 132028
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CC(C)CCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C13H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(14)15-3/h12H,4-11H2,1-3H3
• InChIKey: XPVCTJYIICVJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 10-methylundecanoate
• IUPAC Traditional name: methyl 10-methylundecanoate
• Synonyms: 10-Methylundecanoic acid methyl ester; Methyl isolaurate; Methyl 10-methylundecanoate

Database IDs

• CAS Number: 5129-56-6
• MDL Number: MFCD00053729
• PubChem SID: 162226305; 24897200
• PubChem CID: 554144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4666524
• LogD (pH = 7.4): 4.4666524
• Log P: 4.4666524
• Molar Refractivity: 63.3963 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• 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: ≥97% (capillary GC)