Cas no 26603-98-5 (buta-1,3-diene; N-(hydroxymethyl)prop-2-enamide; prop-2-enenitrile)
26603-98-5 structure
Product Name:buta-1,3-diene; N-(hydroxymethyl)prop-2-enamide; prop-2-enenitrile
CAS No:26603-98-5
MF:C11H16N2O2
MW:208.256942749023
CID:262120
PubChem ID:168567
Update Time:2025-04-19
buta-1,3-diene; N-(hydroxymethyl)prop-2-enamide; prop-2-enenitrile Chemical and Physical Properties
Names and Identifiers
-
- buta-1,3-diene
- N-(hydroxymethyl)prop-2-enamide
- prop-2-enenitrile
- buta-1,3-diene,N-(hydroxymethyl)prop-2-enamide,prop-2-enenitrile
- 26603-98-5
- SCHEMBL11565207
- buta-1,3-diene; N-(hydroxymethyl)prop-2-enamide; prop-2-enenitrile
-
- Inchi： 1S/C4H7NO2.C4H6.C3H3N/c1-2-4(7)5-3-6;1-3-4-2;1-2-3-4/h2,6H,1,3H2,(H,5,7);3-4H,1-2H2;2H,1H2
- InChI Key： JXIPJNSTRASLEW-UHFFFAOYSA-N
- SMILES： OCNC(C=C)=O.N#CC=C.C(=C)C=C
Computed Properties
- Exact Mass: 208.121
- Monoisotopic Mass: 208.121
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 156
- Covalently-Bonded Unit Count: 3
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 73.1?2
Experimental Properties
- Boiling Point: 318.1°Cat760mmHg
- Flash Point: 146.2°C
buta-1,3-diene; N-(hydroxymethyl)prop-2-enamide; prop-2-enenitrile Related Literature
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Yu Long,Bing Yuan,Jianrui Niu,Xin Tong,Jiantai Ma New J. Chem., 2015,39, 1179-1185
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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