Cas no 90054-69-6 (Hexanoic acid, 3,3-dimethyl-2,5-dioxo-, ethyl ester)
90054-69-6 structure
Product Name:Hexanoic acid, 3,3-dimethyl-2,5-dioxo-, ethyl ester
CAS No:90054-69-6
MF:C10H16O4
MW:200.231643676758
CID:795399
PubChem ID:13226794
Update Time:2025-04-19
Hexanoic acid, 3,3-dimethyl-2,5-dioxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- Hexanoic acid, 3,3-dimethyl-2,5-dioxo-, ethyl ester
- ethyl 3,3-dimethyl-2,5-dioxohexanoate
- DTXSID20530091
- 90054-69-6
-
- Inchi： 1S/C10H16O4/c1-5-14-9(13)8(12)10(3,4)6-7(2)11/h5-6H2,1-4H3
- InChI Key： AIYRDFDWUOJQQN-UHFFFAOYSA-N
- SMILES： O=C(C(=O)OCC)C(C)(C)CC(C)=O
Computed Properties
- Exact Mass: 200.10485899g/mol
- Monoisotopic Mass: 200.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 6
- Complexity: 253
- 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
- XLogP3: 0.9
- Topological Polar Surface Area: 60.4?2
Hexanoic acid, 3,3-dimethyl-2,5-dioxo-, ethyl ester Related Literature
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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