Cas no 2985-32-2 (2-(Ethoxycarbonyl)hexanoic acid)
2985-32-2 structure
Product Name:2-(Ethoxycarbonyl)hexanoic acid
CAS No:2985-32-2
MF:C9H16O4
MW:188.220943450928
CID:2855392
PubChem ID:583277
Update Time:2025-04-21
2-(Ethoxycarbonyl)hexanoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-(Ethoxycarbonyl)hexanoic acid #
- SCHEMBL1292730
- Malonic acid, butyl-, monoethyl ester
- 2-butyl-propanedioic acid monoethyl ester
- 2-(Ethoxycarbonyl)hexanoic acid
- 2985-32-2
- DB-163406
-
- Inchi： 1S/C9H16O4/c1-3-5-6-7(8(10)11)9(12)13-4-2/h7H,3-6H2,1-2H3,(H,10,11)
- InChI Key： IGGGSAHINVSGTM-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C(=O)O)CCCC)=O
Computed Properties
- Exact Mass: 188.10485899Da
- Monoisotopic Mass: 188.10485899Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 7
- Complexity: 176
- 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: 2.2
- Topological Polar Surface Area: 63.6?2
2-(Ethoxycarbonyl)hexanoic acid Related Literature
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
-
Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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