Cas no 53630-63-0 (Pentanedioic acid, 3-oxo-, bis(2-methylpropyl) ester)
53630-63-0 structure
Product Name:Pentanedioic acid, 3-oxo-, bis(2-methylpropyl) ester
CAS No:53630-63-0
MF:C13H22O5
MW:258.310784816742
CID:356816
PubChem ID:12307590
Update Time:2025-04-19
Pentanedioic acid, 3-oxo-, bis(2-methylpropyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanedioic acid, 3-oxo-, bis(2-methylpropyl) ester
- bis(2-methylpropyl) 3-oxopentanedioate
- 53630-63-0
- DTXSID00486961
-
- Inchi： 1S/C13H22O5/c1-9(2)7-17-12(15)5-11(14)6-13(16)18-8-10(3)4/h9-10H,5-8H2,1-4H3
- InChI Key： QYWRAHFLSIWOQT-UHFFFAOYSA-N
- SMILES： O(C(CC(CC(=O)OCC(C)C)=O)=O)CC(C)C
Computed Properties
- Exact Mass: 258.14676
- Monoisotopic Mass: 258.14672380g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 10
- Complexity: 266
- 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: 2.7
- Topological Polar Surface Area: 69.7?2
Experimental Properties
- PSA: 69.67
Pentanedioic acid, 3-oxo-, bis(2-methylpropyl) ester Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
53630-63-0 (Pentanedioic acid, 3-oxo-, bis(2-methylpropyl) ester) Related Products
- 517-23-7(2-Acetylbutyrolactone)
- 1540-29-0(Ethyl 2-acetylhexanoate)
- 774-05-0(ethyl 2-oxocycloheptane-1-carboxylate)
- 4949-44-4(Ethyl 3-oxopentanoate)
- 1655-07-8(ethyl 2-oxocyclohexane-1-carboxylate)
- 105-50-0(Diethyl 3-oxopentanedioate)
- 607-97-6(Ethyl-2-ethylacetoacetate)
- 3249-68-1(Ethyl butyrylacetate)
- 609-14-3(ethyl 2-methyl-3-oxobutanoate)
- 611-10-9(ethyl 2-oxocyclopentane-1-carboxylate)
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