methyl 16-methylheptadecanoate

• ChemBase ID: 131465
• Molecular Formular: C19H38O2
• Molecular Mass: 298.50382
• Monoisotopic Mass: 298.28718046
• SMILES: CC(C)CCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3
• InChIKey: KDQIFKKWPMBNOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 16-methylheptadecanoate
• IUPAC Traditional name: methyl 16-methylheptadecanoate
• Synonyms: 16-Methylheptadecanoic acid methyl ester; Methyl isostearate; Methyl 16-methylheptadecanoate

Database IDs

• CAS Number: 5129-61-3
• MDL Number: MFCD00072629
• PubChem SID: 24897008; 162225743
• PubChem CID: 110444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1340647
• LogD (pH = 7.4): 7.1340647
• Log P: 7.1340647
• Molar Refractivity: 91.0023 cm^3
• Polarizability: 36.50831 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• 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

Product Information

• Purity: ≥98% (capillary GC)