12-methyltridecanoic acid

• ChemBase ID: 132655
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CC(C)CCCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
• InChIKey: YYVJAABUJYRQJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyltridecanoic acid
• IUPAC Traditional name: 12-methyltridecanoic acid
• Synonyms: Isomyristic acid; 12-Methyltridecanoic acid

Database IDs

• CAS Number: 2724-57-4
• MDL Number: MFCD00083433
• PubChem SID: 162226932; 24897153
• PubChem CID: 520298

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5540905
• LogD (pH = 7.4): 2.7949553
• Log P: 5.209896
• Molar Refractivity: 67.8292 cm^3
• Polarizability: 27.025951 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (capillary GC)

DETAILS

Sigma Aldrich - M7281

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M7281.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.