Cas no 63063-92-3 (2-Hexenoic acid, 2-(2-oxopropyl)-, (E)-)
63063-92-3 structure
Product Name:2-Hexenoic acid, 2-(2-oxopropyl)-, (E)-
CAS No:63063-92-3
MF:C9H14O3
MW:170.205663204193
CID:427283
PubChem ID:71381447
Update Time:2025-04-19
2-Hexenoic acid, 2-(2-oxopropyl)-, (E)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Hexenoic acid, 2-(2-oxopropyl)-, (E)-
- 2-(2-oxopropyl)hex-2-enoic acid
- 63063-92-3
- DTXSID20803898
-
- Inchi： 1S/C9H14O3/c1-3-4-5-8(9(11)12)6-7(2)10/h5H,3-4,6H2,1-2H3,(H,11,12)
- InChI Key： INEHBQZPGRQBJY-UHFFFAOYSA-N
- SMILES： OC(C(CC(C)=O)=CCCC)=O
Computed Properties
- Exact Mass: 170.09432
- Monoisotopic Mass: 170.094294304g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 204
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 1.2
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37
2-Hexenoic acid, 2-(2-oxopropyl)-, (E)- Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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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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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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