Cas no 83897-55-6 (1,3-Butadien-1-one, 2-methyl-)
1,3-Butadien-1-one, 2-methyl- structure
Product Name:1,3-Butadien-1-one, 2-methyl-
CAS No:83897-55-6
MF:C5H6O
MW:82.1005415916443
CID:668256
PubChem ID:12924534
Update Time:2025-04-19
1,3-Butadien-1-one, 2-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Butadien-1-one, 2-methyl-
- 2-methylbuta-1,3-dien-1-one
- 83897-55-6
- DTXSID50513115
- isoprene ether
-
- Inchi： 1S/C5H6O/c1-3-5(2)4-6/h3H,1H2,2H3
- InChI Key： PXMHXIKHKVXJLD-UHFFFAOYSA-N
- SMILES： O=C=C(C=C)C
Computed Properties
- Exact Mass: 82.041864811g/mol
- Monoisotopic Mass: 82.041864811g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 6
- Rotatable Bond Count: 1
- Complexity: 96.5
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 17.1?2
1,3-Butadien-1-one, 2-methyl- Related Literature
-
Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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