Cas no 160456-54-2 (2-Pentenal,3-methyl-4-oxo-, (E)- (9CI))
160456-54-2 structure
Product Name:2-Pentenal,3-methyl-4-oxo-, (E)- (9CI)
CAS No:160456-54-2
MF:C6H8O2
MW:112.126522064209
CID:109500
PubChem ID:6064266
Update Time:2025-04-18
2-Pentenal,3-methyl-4-oxo-, (E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 2-Pentenal,3-methyl-4-oxo-, (E)- (9CI)
- NSC-207806
- SCHEMBL9609488
- 2-Pentenal, 3-methyl-4-oxo-, (E)- (9CI)
- NSC207806
- 160456-54-2
- (E)-3-methyl-4-oxopent-2-enal
-
- Inchi： 1S/C6H8O2/c1-5(3-4-7)6(2)8/h3-4H,1-2H3/b5-3+
- InChI Key： PEBMIJGMJUFNQE-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: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0
- Topological Polar Surface Area: 34.1?2
Experimental Properties
- PSA: 34.14
2-Pentenal,3-methyl-4-oxo-, (E)- (9CI) Related Literature
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Peiyuan Zeng,Xiaoxiao Wang,Ming Ye,Qiuyang Ma,Jianwen Li,Wanwan Wang,Baoyou Geng,Zhen Fang RSC Adv., 2016,6, 23074-23084
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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