methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate

• ChemBase ID: 132716
• Molecular Formular: C21H34O3
• Molecular Mass: 334.49286
• Monoisotopic Mass: 334.25079495
• SMILES: CCCCCCCC/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)OC
• Canonical SMILES: CCCCCCCC/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC
• InChI: InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10-,13-12+,16-14+/t19-,20-/m0/s1
• InChIKey: YOAQIJHBMIIBJM-NLAMMTFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate
• IUPAC Traditional name: methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate
• Synonyms: Leukotriene A3 methyl ester

Database IDs

• CAS Number: 83851-38-1
• MDL Number: MFCD00065894
• PubChem SID: 24896347; 162226993
• PubChem CID: 16219566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9509754
• LogD (pH = 7.4): 5.9509754
• Log P: 5.9509754
• Molar Refractivity: 102.9734 cm^3
• Polarizability: 39.421677 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: -14.8 °F; -26 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1208
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-48/20-51/53-62-65-67
• Safety Statements: 16-36/37-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361f-H373-H411
• GHS Precautionary statements: P210-P261-P273-P281-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1208 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)
• Concentration: ~50 μg/mL in hexane: diethyl ether: triethylamine (95:5:0.5)
• Shipped in: dry ice

DETAILS

Sigma Aldrich - L3526

包装
Packaged under Argon.