Cas no 72727-57-2 (1,3-Dioxolane-2-aceticacid, 2-methyl-a-pentyl-,ethyl ester)
72727-57-2 structure
Product Name:1,3-Dioxolane-2-aceticacid, 2-methyl-a-pentyl-,ethyl ester
CAS No:72727-57-2
MF:C13H24O4
MW:244.327264785767
CID:572257
PubChem ID:175122
Update Time:2025-04-19
1,3-Dioxolane-2-aceticacid, 2-methyl-a-pentyl-,ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Dioxolane-2-aceticacid, 2-methyl-a-pentyl-,ethyl ester
- ethyl 2-(2-methyl-1,3-dioxolan-2-yl)heptanoate
- ethyl 2-methyl-alpha-pentyl-1,3-dioxolane-2-acetate
- 1,3-Dioxolane-2-acetic acid, 2-methyl-alpha-pentyl-, ethyl ester
- 2-(2-Methyl-1,3-dioxolan-2-yl)heptanoic acid, ethyl ester
- 1,3-Dioxolane-2-acetic acid, 2-methyl-.alpha.-pentyl-, ethyl ester
- DTXSID90888172
- EINECS 276-790-8
- 72727-57-2
- NS00062058
-
- Inchi： 1S/C13H24O4/c1-4-6-7-8-11(12(14)15-5-2)13(3)16-9-10-17-13/h11H,4-10H2,1-3H3
- InChI Key： AHEPPWIHINNDTF-UHFFFAOYSA-N
- SMILES： O1CCOC1(C)C(C(=O)OCC)CCCCC
Computed Properties
- Exact Mass: 244.167
- Monoisotopic Mass: 244.167
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 8
- Complexity: 234
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 2.8
- Topological Polar Surface Area: 44.8?2
Experimental Properties
- Density: 1.001
- Boiling Point: 296°C at 760 mmHg
- Flash Point: 123.6°C
- Refractive Index: 1.446
1,3-Dioxolane-2-aceticacid, 2-methyl-a-pentyl-,ethyl ester Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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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
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