Cas no 62456-96-6 (4-Octenedioic acid, 2,7-dibutyl-, monoethyl ester)
62456-96-6 structure
Product Name:4-Octenedioic acid, 2,7-dibutyl-, monoethyl ester
CAS No:62456-96-6
MF:C18H31O4
MW:311.436346292496
CID:444166
PubChem ID:71386218
Update Time:2025-04-19
4-Octenedioic acid, 2,7-dibutyl-, monoethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Octenedioic acid, 2,7-dibutyl-, monoethyl ester
- 2-butyl-7-ethoxycarbonylundec-4-enoate
- 62456-96-6
- 2-Butyl-7-(ethoxycarbonyl)undec-4-enoate
- DTXSID40808406
-
- Inchi： 1S/C18H32O4/c1-4-7-11-15(17(19)20)13-9-10-14-16(12-8-5-2)18(21)22-6-3/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,19,20)/p-1
- InChI Key： ZHDAZXVOLZMFFB-UHFFFAOYSA-M
- SMILES： O(CC)C(C(CC=CCC(C(=O)[O-])CCCC)CCCC)=O
Computed Properties
- Exact Mass: 311.22233
- Monoisotopic Mass: 311.22223447g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 22
- Rotatable Bond Count: 13
- Complexity: 331
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 5.8
- Topological Polar Surface Area: 66.4?2
Experimental Properties
- PSA: 66.43
4-Octenedioic acid, 2,7-dibutyl-, monoethyl ester Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
62456-96-6 (4-Octenedioic acid, 2,7-dibutyl-, monoethyl ester) Related Products
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