Cas no 157666-54-1 (1,3-Cyclohexadiene-1-carboxaldehyde, 5-ethyl-6-methyl-, trans- (9CI))
157666-54-1 structure
Product Name:1,3-Cyclohexadiene-1-carboxaldehyde, 5-ethyl-6-methyl-, trans- (9CI)
CAS No:157666-54-1
MF:C10H14O
MW:150.217563152313
CID:107838
Update Time:2024-01-24
1,3-Cyclohexadiene-1-carboxaldehyde, 5-ethyl-6-methyl-, trans- (9CI) Chemical and Physical Properties
Names and Identifiers
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- 1,3-Cyclohexadiene-1-carboxaldehyde, 5-ethyl-6-methyl-, trans- (9CI)
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- Inchi： 1S/C10H14O/c1-3-9-5-4-6-10(7-11)8(9)2/h4-9H,3H2,1-2H3/t8-,9+/m1/s1
- InChI Key： WETFEKYSPDGINF-BDAKNGLRSA-N
- SMILES： C1(C=O)[C@H](C)[C@@H](CC)C=CC=1
Computed Properties
- Exact Mass: 150.10452
- Monoisotopic Mass: 150.104
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 201
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 17.1A^2
Experimental Properties
- PSA: 17.07
1,3-Cyclohexadiene-1-carboxaldehyde, 5-ethyl-6-methyl-, trans- (9CI) Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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