(11Z)-icos-11-enoic acid

• ChemBase ID: 125171
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: O=C(O)CCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
• InChIKey: BITHHVVYSMSWAG-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z)-icos-11-enoic acid
• IUPAC Traditional name: cis-11-eicosenoic acid
• Synonyms: Gondoic acid; cis-Gondoic acid; cis-11-Eicosenoic acid; 11-Eicosenoic acid; 11Z-Eicosenoic acid; cis-11-Icosenoic acid; (11Z)-Icos-11-enoic acid; 11-Eicosenoic acid; cis-11-Eicosenoic acid; 巨头鲸鱼酸; 顺式-11-二十碳烯酸

Database IDs

• CAS Number: 5561-99-9
• MDL Number: MFCD00010506
• Beilstein Number: 1727313
• PubChem SID: 24868431; 24894523; 162219521
• PubChem CID: 5282768
• CHEBI ID: 32425
• Chemspider ID: 4445895
• KEGG ID: C16526
• Wikipedia Title: 11-Eicosenoic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0171304
• LogD (pH = 7.4): 5.257995
• Log P: 7.672936
• Molar Refractivity: 96.6042 cm^3
• Polarizability: 37.85601 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 23-24 °C; 23-24 °C(lit.)
• Flash Point: >113 °C; >235.4 °F; 110 °C (230 °F)
• Density: 0.883 g/mL; 0.883 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4606(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (capillary GC); ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)7CH=CH(CH2)9CO2H

DETAILS

Sigma Aldrich - E3635

包装
1 g in ampule
100 mg in ampule

Sigma Aldrich - 44878

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 44878.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.