Cas no 89635-71-2 (Butanoic acid, 3,3-dimethyl-2,4-dioxo-, ethyl ester)
89635-71-2 structure
Product Name:Butanoic acid, 3,3-dimethyl-2,4-dioxo-, ethyl ester
CAS No:89635-71-2
MF:C8H12O4
MW:172.178483009338
CID:593876
PubChem ID:13269976
Update Time:2025-04-19
Butanoic acid, 3,3-dimethyl-2,4-dioxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid, 3,3-dimethyl-2,4-dioxo-, ethyl ester
- ethyl 3,3-dimethyl-2,4-dioxobutanoate
- DTXSID10533495
- 89635-71-2
-
- Inchi： 1S/C8H12O4/c1-4-12-7(11)6(10)8(2,3)5-9/h5H,4H2,1-3H3
- InChI Key： XSDNBSKUFALAEW-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(C=O)(C)C)=O)=O
Computed Properties
- Exact Mass: 172.07355886g/mol
- Monoisotopic Mass: 172.07355886g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- 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: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.9
- Topological Polar Surface Area: 60.4?2
Butanoic acid, 3,3-dimethyl-2,4-dioxo-, ethyl ester Related Literature
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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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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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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