Cas no 150881-63-3 (Propanedioic acid,2-(1-phenylethyl)-, 1-ethyl ester)
150881-63-3 structure
Product Name:Propanedioic acid,2-(1-phenylethyl)-, 1-ethyl ester
CAS No:150881-63-3
MF:C13H16O4
MW:236.263744354248
CID:105401
PubChem ID:18980811
Update Time:2025-04-18
Propanedioic acid,2-(1-phenylethyl)-, 1-ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Propanedioic acid,2-(1-phenylethyl)-, 1-ethyl ester
- Propanedioic acid, (1-phenylethyl)-, monoethyl ester (9CI)
- LLLQIARWTGHOJV-UHFFFAOYSA-N
- 150881-63-3
- 2-ethoxycarbonyl-3-phenylbutanoic acid
- SCHEMBL7418448
-
- Inchi： 1S/C13H16O4/c1-3-17-13(16)11(12(14)15)9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)
- InChI Key： LLLQIARWTGHOJV-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(=O)O)C(C)C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 235.09705
- Monoisotopic Mass: 236.105
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 6
- Complexity: 269
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 63.6A^2
- XLogP3: 2.5
Experimental Properties
- PSA: 66.43
Propanedioic acid,2-(1-phenylethyl)-, 1-ethyl ester Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
150881-63-3 (Propanedioic acid,2-(1-phenylethyl)-, 1-ethyl ester) Related Products
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