Cas no 54719-40-3 (4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI))
54719-40-3 structure
Product Name:4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI)
CAS No:54719-40-3
MF:C12H14N2O5
MW:266.249963283539
CID:378223
PubChem ID:6393813
Update Time:2025-04-19
4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- 4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI)
- 4-methyl-6-(5-nitro-2-oxopyridin-1-yl)hex-4-enoic acid
- NSC-173106
- 54719-40-3
- NSC173106
-
- Inchi： 1S/C12H14N2O5/c1-9(2-5-12(16)17)6-7-13-8-10(14(18)19)3-4-11(13)15/h3-4,6,8H,2,5,7H2,1H3,(H,16,17)/b9-6+
- InChI Key： SZJBWBAFHUPWSZ-RMKNXTFCSA-N
- SMILES： O=C1C=CC(=CN1C/C=C(\C)/CCC(=O)O)[N+](=O)[O-]
Computed Properties
- Exact Mass: 266.09032
- Monoisotopic Mass: 266.09
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 19
- Rotatable Bond Count: 5
- Complexity: 485
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 103A^2
- XLogP3: 0.8
Experimental Properties
- Density: 1.34
- Boiling Point: 489.5°C at 760 mmHg
- Flash Point: 249.8°C
- Refractive Index: 1.586
- PSA: 100.75
- LogP: 2.09080
4-Hexenoic acid,4-methyl-6-(5-nitro-2-oxo-1(2H)-pyridinyl)-, (E)- (9CI) Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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