Cas no 858717-44-9 (Benzenepropanoic acid,4-(ethoxycarbonyl)-, methyl ester)
858717-44-9 structure
Product Name:Benzenepropanoic acid,4-(ethoxycarbonyl)-, methyl ester
CAS No:858717-44-9
MF:C13H16O4
MW:236.263744354248
CID:717964
Update Time:2024-01-31
Benzenepropanoic acid,4-(ethoxycarbonyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzenepropanoic acid,4-(ethoxycarbonyl)-, methyl ester
- Benzenepropanoic acid, 4-(ethoxycarbonyl)-, methyl ester (9CI)
- Benzenepropanoic acid, 4-(ethoxycarbonyl)-, methyl ester
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- Inchi： 1S/C13H16O4/c1-3-17-13(15)11-7-4-10(5-8-11)6-9-12(14)16-2/h4-5,7-8H,3,6,9H2,1-2H3
- InChI Key： PVVDPZHESUDBKJ-UHFFFAOYSA-N
- SMILES： C1(CCC(OC)=O)=CC=C(C(OCC)=O)C=C1
Computed Properties
- Exact Mass: 236.105
- Monoisotopic Mass: 236.105
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 7
- Complexity: 254
- 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
- Topological Polar Surface Area: 52.6A^2
Experimental Properties
- Density: 1.108±0.06 g/cm3(Predicted)
- Boiling Point: 331.1±25.0 °C(Predicted)
Benzenepropanoic acid,4-(ethoxycarbonyl)-, methyl ester Related Literature
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
858717-44-9 (Benzenepropanoic acid,4-(ethoxycarbonyl)-, methyl ester) Related Products
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