Cas no 20279-41-8 (Butanedioic acid, mono(3-methylbutyl) ester)
20279-41-8 structure
Product Name:Butanedioic acid, mono(3-methylbutyl) ester
CAS No:20279-41-8
MF:C9H15O4
MW:187.213003396988
CID:238020
PubChem ID:71357346
Update Time:2025-04-19
Butanedioic acid, mono(3-methylbutyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid, mono(3-methylbutyl) ester
- 4-(3-methylbutoxy)-4-oxobutanoate
- 20279-41-8
- DTXSID00781423
-
- Inchi： 1S/C9H16O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)/p-1
- InChI Key： XKOHSLPEVWLEPS-UHFFFAOYSA-M
- SMILES： O(C(CCC(=O)[O-])=O)CCC(C)C
Computed Properties
- Exact Mass: 187.09703396g/mol
- Monoisotopic Mass: 187.09703396g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 6
- Complexity: 169
- 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: 1.9
- Topological Polar Surface Area: 66.4?2
Butanedioic acid, mono(3-methylbutyl) ester Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
20279-41-8 (Butanedioic acid, mono(3-methylbutyl) ester) Related Products
- 109-19-3(Butyl 3-methylbutanoate)
- 106-27-4(Isopentyl butyrate)
- 1341-38-4(6-Methylheptyl palmitate)
- 103-23-1(Bis(2-ethylhexyl)adipate)
- 141-03-7(dibutyl succinate)
- 539-90-2(isobutyl butyrate)
- 557-00-6(propyl isovalerate)
- 659-70-1(Isopentyl 3-methylbutanoate)
- 589-59-3(isobutyl isovalerate)
- 123-25-1(Diethyl succinate)
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