Cas no 5469-36-3 (2-Butenedioicacid, 2-butyl-, (2E)-)
5469-36-3 structure
Product Name:2-Butenedioicacid, 2-butyl-, (2E)-
CAS No:5469-36-3
MF:C8H12O4
MW:172.178483009338
CID:385952
PubChem ID:5355091
Update Time:2025-04-19
2-Butenedioicacid, 2-butyl-, (2E)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenedioicacid, 2-butyl-, (2E)-
- 2-butylbut-2-enedioic acid
- 5469-36-3
- NSC-25319
- NSC25319
- DTXSID401303750
- Propylmesaconsaure
- 2-Butylfumaric acid
- (2E)-2-Butyl-2-butenedioic acid
- SCHEMBL554213
-
- Inchi： 1S/C8H12O4/c1-2-3-4-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/b6-5+
- InChI Key： JWPVCFSBPUPIQA-AATRIKPKSA-N
- SMILES： OC(/C(=C/C(=O)O)/CCCC)=O
Computed Properties
- Exact Mass: 172.07356
- Monoisotopic Mass: 172.07355886g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 205
- 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: 1.4
- Topological Polar Surface Area: 74.6?2
Experimental Properties
- PSA: 74.6
2-Butenedioicacid, 2-butyl-, (2E)- Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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