Cas no 52786-18-2 (2-Pentenal, 2-methyl-4-oxo- (9CI))
52786-18-2 structure
Product Name:2-Pentenal, 2-methyl-4-oxo- (9CI)
CAS No:52786-18-2
MF:C6H8O2
MW:112.126522064209
CID:937469
PubChem ID:6506659
Update Time:2025-04-19
2-Pentenal, 2-methyl-4-oxo- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 2-Pentenal, 2-methyl-4-oxo- (9CI)
- 52786-18-2
- DB-246806
- (2E)-2-methyl-4-oxo-2-pentenal
- 99948-49-9
- SCHEMBL11980402
- (E)-2-methyl-4-oxopent-2-enal
- 2-Pentenal,2-methyl-4-oxo-,(E)-(9ci)
-
- Inchi： 1S/C6H8O2/c1-5(4-7)3-6(2)8/h3-4H,1-2H3/b5-3+
- InChI Key： PFLPZDBOPDYOJU-HWKANZROSA-N
- SMILES： O=C(C)/C=C(/C=O)\C
Computed Properties
- Exact Mass: 112.05244
- Monoisotopic Mass: 112.052429494g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 8
- Rotatable Bond Count: 2
- Complexity: 134
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Surface Charge: 0
- Tautomer Count: 5
- XLogP3: 0
- Topological Polar Surface Area: 34.1?2
Experimental Properties
- PSA: 34.14
2-Pentenal, 2-methyl-4-oxo- (9CI) Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
52786-18-2 (2-Pentenal, 2-methyl-4-oxo- (9CI)) Related Products
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