Cas no 75436-59-8 (Hexanoic acid, 2-methyl-4-oxo-, methyl ester)
75436-59-8 structure
Product Name:Hexanoic acid, 2-methyl-4-oxo-, methyl ester
CAS No:75436-59-8
MF:C8H14O3
MW:158.194962978363
CID:539535
PubChem ID:12593956
Update Time:2025-04-19
Hexanoic acid, 2-methyl-4-oxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 2-methyl-4-oxo-, methyl ester
- methyl 2-methyl-4-oxohexanoate
- SCHEMBL14279451
- 75436-59-8
- 2-methyl-4-oxo-hexanoic acid methyl ester
- AKOS010910322
- DTXSID00503708
-
- Inchi： 1S/C8H14O3/c1-4-7(9)5-6(2)8(10)11-3/h6H,4-5H2,1-3H3
- InChI Key： GHXIKMWOQBSQSN-UHFFFAOYSA-N
- SMILES： O(C)C(C(C)CC(CC)=O)=O
Computed Properties
- Exact Mass: 158.09432
- Monoisotopic Mass: 158.094294304g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- 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: 43.4?2
Experimental Properties
- PSA: 43.37
Hexanoic acid, 2-methyl-4-oxo-, methyl ester Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
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
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
75436-59-8 (Hexanoic acid, 2-methyl-4-oxo-, methyl ester) Related Products
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- 1187-74-2(Acetonyl-succinic Acid Diethyl Ester)
- 695-95-4(Methyl 3-oxocyclobutane-1-carboxylate)
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