Cas no 1821-29-0 (3-Hexen-2-one,5-methyl-, (3E)-)
1821-29-0 structure
Product Name:3-Hexen-2-one,5-methyl-, (3E)-
CAS No:1821-29-0
MF:C7H12O
MW:112.169582366943
CID:200621
Update Time:2025-04-19
3-Hexen-2-one,5-methyl-, (3E)- Chemical and Physical Properties
Names and Identifiers
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- 3-Hexen-2-one,5-methyl-, (3E)-
- (E)-5-methylhex-3-en-2-one
- (3E)-5-methylhex-3-en-2-one
- (E)-5-Methyl-3-hexen-2-one
- 3-Hexen-2-one, 5-methyl-, (E)-
-
- MDL： MFCD00012166
- Inchi： 1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4-
- InChI Key： IYMKNYVCXUEFJE-PLNGDYQASA-N
- SMILES： CC(/C=C\C(=O)C)C
Computed Properties
- Exact Mass: 112.088815
- Monoisotopic Mass: 112.088815
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 8
- Rotatable Bond Count: 2
- Complexity: 101
- 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: 17.1
Experimental Properties
- Density: 0.829
- Boiling Point: 150.7°Cat760mmHg
- Flash Point: 47.8°C
- Refractive Index: 1.424
3-Hexen-2-one,5-methyl-, (3E)- Related Literature
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Eunice Y.-L. Hui,Bhimsen Rout,Yaw Sing Tan,Kok-Ping Chan,Charles W. Johannes Org. Biomol. Chem., 2018,16, 389-392
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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