Cas no 4447-64-7 (ethyl 2,2,4-trimethyl-3-oxopentanoate)
4447-64-7 structure
Product Name:ethyl 2,2,4-trimethyl-3-oxopentanoate
CAS No:4447-64-7
MF:C10H18O3
MW:186.248123645782
CID:1518591
PubChem ID:222200
Update Time:2025-04-21
ethyl 2,2,4-trimethyl-3-oxopentanoate Chemical and Physical Properties
Names and Identifiers
-
- ethyl 2,2,4-trimethyl-3-oxopentanoate
- NSC-7730
- ethyl 2,2,4-trimethyl-3-oxo-pentanoate
- DTXSID00278489
- NSC7730
- ZJU58EP3D8
- 4447-64-7
- Ethyl 2,2,4-trimethyl-3-oxovalerate
- 2,2,4-Trimethyl-3-oxovaleric acid, ethyl ester
- Pentanoic acid, 2,2,4-trimethyl-3-oxo-, ethyl ester
- SCHEMBL15114063
-
- Inchi： 1S/C10H18O3/c1-6-13-9(12)10(4,5)8(11)7(2)3/h7H,6H2,1-5H3
- InChI Key： IINVHMMMAUHNDG-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C)(C)C(C(C)C)=O)=O
Computed Properties
- Exact Mass: 186.12564
- Monoisotopic Mass: 186.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- 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: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
ethyl 2,2,4-trimethyl-3-oxopentanoate Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
-
Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
4447-64-7 (ethyl 2,2,4-trimethyl-3-oxopentanoate) Related Products
- 517-23-7(2-Acetylbutyrolactone)
- 1540-29-0(Ethyl 2-acetylhexanoate)
- 774-05-0(ethyl 2-oxocycloheptane-1-carboxylate)
- 596-75-8(Diethyl dibutylmalonate)
- 1655-07-8(ethyl 2-oxocyclohexane-1-carboxylate)
- 607-97-6(Ethyl-2-ethylacetoacetate)
- 1187-74-2(Acetonyl-succinic Acid Diethyl Ester)
- 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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