Cas no 5469-48-7 ((2E)-2-(2-phenylethyl)but-2-enedioic acid)
5469-48-7 structure
Product Name:(2E)-2-(2-phenylethyl)but-2-enedioic acid
CAS No:5469-48-7
MF:C12H12O4
MW:220.221283912659
CID:942584
Update Time:2024-06-13
(2E)-2-(2-phenylethyl)but-2-enedioic acid Chemical and Physical Properties
Names and Identifiers
-
- (2E)-2-(2-phenylethyl)but-2-enedioic acid
- phenethylMgBr; Ph(CH2)MgBr; AKOS016017816; phenethylmagnesium bromide; Phenaethyl-maleinsaeure; phenethyl-fumaric acid; phenethyl-maleic acid; Ph(CH2)2MgBr; Phenethylmagnesium bromide 0.5 M in Tetrahydrofuran; Phenaethyl-fumarsaeure; PhCH2CH2MgBr; 2-phenylethyl-magnesium bromide;
- 2-Butenedioic acid, 2-(2-phenylethyl)-, (2E)-
-
- Inchi： 1S/C12H12O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,14)(H,15,16)/b10-8+
- InChI Key： IXUQTPTVYFFSHS-CSKARUKUSA-N
- SMILES： C(O)(=O)/C(/CCC1=CC=CC=C1)=C/C(O)=O
Computed Properties
- Exact Mass: 220.07356
- Monoisotopic Mass: 220.074
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 287
- 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
- Topological Polar Surface Area: 74.6A^2
Experimental Properties
- Density: 1.288
- Melting Point: 202 °C
- Boiling Point: 469.6°C at 760 mmHg
- Flash Point: 251.9°C
- Refractive Index: 1.585
- PSA: 74.6
- LogP: 1.71480
- pka: 3.51±0.19(Predicted)
(2E)-2-(2-phenylethyl)but-2-enedioic acid Related Literature
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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