methyl octadeca-6,9,12,15-tetraenoate

• ChemBase ID: 156491
• Molecular Formular: C19H30O2
• Molecular Mass: 290.4403
• Monoisotopic Mass: 290.2245802
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC
• Canonical SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OC
• InChI: InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11,13-14H,3,6,9,12,15-18H2,1-2H3
• InChIKey: BIRKCHKCDPCDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl octadeca-6,9,12,15-tetraenoate
• IUPAC Traditional name: methyl octadeca-6,9,12,15-tetraenoate
• Synonyms: cis-6,9,12,15-Octadecatetraenoic acid methyl ester; Stearidonic acid methyl ester; Methyl stearidonate; 十八碳四烯酸甲酯; 顺-6,9,12,15-十八碳四烯酸甲酯; 十八碳四烯酸甲酯

Database IDs

• CAS Number: 73097-00-4
• MDL Number: MFCD06200851
• PubChem SID: 162250629
• PubChem CID: 10085639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8439274
• LogD (pH = 7.4): 5.8439274
• Log P: 5.8439274
• Molar Refractivity: 95.5211 cm^3
• Polarizability: 35.56619 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C19H30O2