Cas no 1113-77-5 (Butanedioic acid, 2-acetyl-3-methyl-, diethyl ester)
1113-77-5 structure
Product Name:Butanedioic acid, 2-acetyl-3-methyl-, diethyl ester
CAS No:1113-77-5
MF:C11H18O5
MW:230.257624149323
CID:1197617
PubChem ID:12354293
Update Time:2025-04-20
Butanedioic acid, 2-acetyl-3-methyl-, diethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid, 2-acetyl-3-methyl-, diethyl ester
- 3-Acetyl-2-methylbutanedioic acid diethyl ester
- diethyl 2-acetyl-3-methylbutanedioate
- SCHEMBL6171372
- DTXSID70493602
- diethyl alpha-acetyl-alpha'-methylsuccinate
- 1113-77-5
- OENLGWSJMMRFNN-UHFFFAOYSA-N
- ethyl 4-oxo-3-ethoxycarbonyl-2-methyl-valerate
-
- Inchi： 1S/C11H18O5/c1-5-15-10(13)7(3)9(8(4)12)11(14)16-6-2/h7,9H,5-6H2,1-4H3
- InChI Key： OENLGWSJMMRFNN-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C)C(C(=O)OCC)C(C)=O)=O
Computed Properties
- Exact Mass: 230.11544
- Monoisotopic Mass: 230.11542367g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 8
- Complexity: 272
- 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
- Surface Charge: 0
- Tautomer Count: 5
- XLogP3: 1.1
- Topological Polar Surface Area: 69.7?2
Experimental Properties
- PSA: 69.67
Butanedioic acid, 2-acetyl-3-methyl-, diethyl ester Related Literature
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Veluru Jagadeesh babu,Sesha Vempati RSC Adv., 2015,5, 66367-66375
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Eunkyung Choi,Minjoo Ryu,Haeri Lee,Ok-Sang Jung Dalton Trans., 2017,46, 4595-4601
1113-77-5 (Butanedioic acid, 2-acetyl-3-methyl-, diethyl ester) Related Products
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- 570-08-1(Diethyl 2-Acetylmalonate)
- 609-14-3(ethyl 2-methyl-3-oxobutanoate)
- 611-10-9(ethyl 2-oxocyclopentane-1-carboxylate)
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