docos-13-enoic acid

• ChemBase ID: 102430
• Molecular Formular: C22H42O2
• Molecular Mass: 338.56768
• Monoisotopic Mass: 338.31848058
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)
• InChIKey: DPUOLQHDNGRHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: docos-13-enoic acid; (13E)-docos-13-enoic acid
• IUPAC Traditional name: 13-docosenoic acid; trans-13-docosenoic acid
• Synonyms: cis-13-Docosenoic acid; ERUCIC ACID; trans-13-Docosenoic acid; Brassidic acid; ERUCIC ACID, PRACT; Prifac 2990; Erucic acid; trans-13-Docosenoic acid; BRASSIDIC ACID; 油菜酸; 顺式-13-二十二烯酸; 芥酸

Database IDs

• CAS Number: 112-86-7; 506-33-2
• EC Number: 208-035-5; 204-011-3
• MDL Number: MFCD00002742; MFCD00063188
• Beilstein Number: 1728049
• PubChem SID: 24869153; 24894510; 24869150; 24892037; 162090192
• PubChem CID: 5281116; 5282772
• CHEBI ID: 28792
• CHEMBL: 1173380
• Chemspider ID: 4444561
• KEGG ID: C08316
• Unique Ingredient Identifier: 075441GMF2
• Wikipedia Title: Erucic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.9062676
• LogD (pH = 7.4): 6.1471324
• Log P: 8.562073
• Molar Refractivity: 105.8062 cm^3
• Polarizability: 41.547195 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water; Soluble in methanol and ethanol
• Apperance: crystalline; White waxy solid
• Melting Point: 28-32 °C(lit.); 33.8°C
• Boiling Point: 358 °C/400 mmHg(lit.); 381.5 °C (decomposes)
• Flash Point: 113 °C; 235.4 °F; 349.9°C (661.82°F)
• Density: 0.860 g/cm^3

Safety Information

• Storage Condition: 0°C; Room Temperature (15-30°C)
• 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; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~90% (GC); ~98%; ≥99% (capillary GC); ≥99.0% (GC); 98%
• Grade: analytical standard; technical
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7CH=CH(CH2)11COOH

DETAILS

MP Biomedicals - 02154861

(trans-13-Docosenoic acid) Purity: 98% Crystalline

MP Biomedicals - 02101650

Crystalline
Purity: ~98%

MP Biomedicals - 05211759

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E3385

Packaging
1, 5 g in poly bottle

Sigma Aldrich - 45630

Packaging
1 kg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 45630.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.