methyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

• ChemBase ID: 133882
• Molecular Formular: C21H36O2
• Molecular Mass: 320.50934
• Monoisotopic Mass: 320.27153039
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC
• Canonical SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC
• InChI: InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3/b11-10-,14-13-,17-16-
• InChIKey: AESHPAQQBZWZMS-NWFXIAEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• IUPAC Traditional name: methyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• Synonyms: cis-5,8,11-Eicosatrienoic acid methyl ester

Database IDs

• CAS Number: 14602-39-2
• EC Number: 200-659-6
• MDL Number: MFCD00133185
• PubChem SID: 162228159; 24894351
• PubChem CID: 10958200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0949864
• LogD (pH = 7.4): 7.0949864
• Log P: 7.0949864
• Molar Refractivity: 103.6065 cm^3
• Polarizability: 39.49335 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

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

DETAILS

Sigma Aldrich - E6013

包装
Packaged under Argon.