tridecanedioic acid

• ChemBase ID: 110515
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: OC(=O)CCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
• InChIKey: DXNCZXXFRKPEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecanedioic acid
• IUPAC Traditional name: brassylic acid; brassylate
• Synonyms: Brassylic acid; Tridecanedioic acid; 1,11-Undecanedicarboxylic acid; BRASSYLIC ACID; Tridecanedioic acid; 十三烷二酸; 巴西基酸; 1,11-十一烷二羧酸

Database IDs

• CAS Number: 505-52-2
• EC Number: 208-011-4
• MDL Number: MFCD00002740
• PubChem SID: 24900432; 162096990
• PubChem CID: 10458

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.291024
• LogD (pH = 7.4): -1.227246
• Log P: 3.602635
• Molar Refractivity: 64.946 cm^3
• Polarizability: 25.728125 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 94%; 95+%
• Linear Formula: HO2C(CH2)11CO2H

DETAILS

MP Biomedicals - 05215347

MP Biomedicals Rare Chemical collection

Sigma Aldrich - U601

Packaging
5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. U601.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.