methyl (15Z)-tetracos-15-enoate

• ChemBase ID: 157977
• Molecular Formular: C25H48O2
• Molecular Mass: 380.64742
• Monoisotopic Mass: 380.36543078
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C25H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27-2/h10-11H,3-9,12-24H2,1-2H3/b11-10-
• InChIKey: AINIZSBLAFHZCP-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (15Z)-tetracos-15-enoate
• IUPAC Traditional name: methyl (15Z)-tetracos-15-enoate
• Synonyms: Nervonic acid methyl ester; Selacholeic acid methyl ester; Methyl cis-15-tetracosenoate; 神经酸甲酯; 鲨油酸甲酯; 顺式-15-二十四烯酸甲酯

Database IDs

• CAS Number: 2733-88-2
• EC Number: 220-352-0
• MDL Number: MFCD00056324
• Beilstein Number: 1728860
• PubChem SID: 162252113
• PubChem CID: 5364841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.597104
• LogD (pH = 7.4): 9.597104
• Log P: 9.597104
• Molar Refractivity: 119.7773 cm^3
• Polarizability: 47.34783 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C25H48O2