Cas no 6830-12-2 (Butanoic acid, 3-oxo-, 1-methylbutyl ester)
6830-12-2 structure
Product Name:Butanoic acid, 3-oxo-, 1-methylbutyl ester
Butanoic acid, 3-oxo-, 1-methylbutyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid, 3-oxo-, 1-methylbutyl ester
- Propylacetessigester
- MFCD00059415
- 6830-12-2
- DTXSID80337063
- WWEDSTVSBCEXAD-UHFFFAOYSA-N
- 1-Methylbutyl 3-oxobutanoate #
- 1-Methylbutyl acetoacetate
-
- MDL： MFCD00059415
- Inchi： 1S/C9H16O3/c1-4-5-8(3)12-9(11)6-7(2)10/h8H,4-6H2,1-3H3
- InChI Key： WWEDSTVSBCEXAD-UHFFFAOYSA-N
- SMILES： O(C(CC(C)=O)=O)C(C)CCC
Computed Properties
- Exact Mass: 172.10998
- Monoisotopic Mass: 172.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 6
- Complexity: 163
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.7
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Butanoic acid, 3-oxo-, 1-methylbutyl ester Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
6830-12-2 (Butanoic acid, 3-oxo-, 1-methylbutyl ester) Related Products
- 13195-66-9(3-Oxodecanoic Acid Ethyl Ester)
- 19150-71-1(Butanoic acid, 3-oxo-,octadecyl ester)
- 13562-84-0(Hexyl Acetoacetate)
- 13562-76-0(Butan-2-yl 3-Oxobutanoate)
- 4949-44-4(Ethyl 3-oxopentanoate)
- 542-08-5(Isopropyl acetoacetate)
- 105-50-0(Diethyl 3-oxopentanedioate)
- 3249-68-1(Ethyl butyrylacetate)
- 16436-00-3(Octyl 3-Oxobutanoate)
- 13562-81-7(Acetoacetic Acid 3-Pentyl Ester)
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