Cas no 39517-97-0 (Hexanoic acid, 4-ethyl-5-oxo-)
Hexanoic acid, 4-ethyl-5-oxo- structure
Product Name:Hexanoic acid, 4-ethyl-5-oxo-
CAS No:39517-97-0
MF:C8H14O3
MW:158.194962978363
CID:1509365
PubChem ID:13348290
Update Time:2025-04-21
Hexanoic acid, 4-ethyl-5-oxo- Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 4-ethyl-5-oxo-
- 4-ethyl-5-oxohexanoic acid
- 39517-97-0
- DTXSID50537790
- SCHEMBL723391
-
- Inchi： 1S/C8H14O3/c1-3-7(6(2)9)4-5-8(10)11/h7H,3-5H2,1-2H3,(H,10,11)
- InChI Key： LXFXKKKZRKUZPC-UHFFFAOYSA-N
- SMILES： O=C(C)C(CC)CCC(=O)O
Computed Properties
- Exact Mass: 158.09432
- Monoisotopic Mass: 158.094294304g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 5
- Complexity: 151
- 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: 0.7
- Topological Polar Surface Area: 54.4?2
Experimental Properties
- PSA: 54.37
Hexanoic acid, 4-ethyl-5-oxo- Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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