(5Z,8Z,11Z)-icosa-5,8,11-trienoic acid

• ChemBase ID: 128230
• Molecular Formular: C20H34O2
• Molecular Mass: 306.48276
• Monoisotopic Mass: 306.25588033
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O
• Canonical SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-
• InChIKey: UNSRRHDPHVZAHH-YOILPLPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,11Z)-icosa-5,8,11-trienoic acid
• IUPAC Traditional name: mead acid
• Synonyms: MEAD acid; cis,cis,cis-5,8,11-Eicosatrienoic acid; cis-5,8,11-Eicosatrienoic acid; Mead acid

Database IDs

• CAS Number: 20590-32-3
• EC Number: 200-578-6
• MDL Number: MFCD00065719
• PubChem SID: 24894347; 162222539
• PubChem CID: 5312531
• Wikipedia Title: Mead_acid

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1871166
• LogD (pH = 7.4): 4.4139843
• Log P: 6.9490924
• Molar Refractivity: 98.8374 cm^3
• Polarizability: 37.38399 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57.2 °F

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1170
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7-16
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%
• Concentration: ~10 mg/mL in ethanol

DETAILS

Sigma Aldrich - E5888

包装
Packaged under Argon.