16-methylheptadecanoic acid

• ChemBase ID: 102549
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: CC(C)CCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
• InChIKey: XDOFQFKRPWOURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-methylheptadecanoic acid
• IUPAC Traditional name: (+)-isostearic acid
• Synonyms: 16-Methylheptadecanoic acid; ISOSTEARIC ACID; Isostearic acid

Database IDs

• CAS Number: 2724-58-5
• EC Number: 220-336-3
• MDL Number: MFCD00044082
• PubChem SID: 24897089; 162089276
• PubChem CID: 21859

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.332365
• LogD (pH = 7.4): 4.57323
• Log P: 6.9881706
• Molar Refractivity: 86.2332 cm^3
• Polarizability: 34.402832 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.89 g/ml; 0.89 g/mL

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: MI3875000
• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97% (capillary GC)
• Empirical Formula (Hill Notation): C18H36O2

DETAILS

MP Biomedicals - 02102104

Mixed isomers.
1 ml = approx. 0.89 g

MP Biomedicals - 05223039

Mixed isomers.
1 ml = approx. 0.89 g

Sigma Aldrich - M6281

Application
Isostearic acid (16-Methylheptadecanoic acid) is used in the synthesis of methyl-branched poly(hydroxyalkanoate)s, biosurfactants and silver nanoparticles.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M6281.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.