Cas no 77903-57-2 (Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester)
77903-57-2 structure
Product Name:Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester
CAS No:77903-57-2
MF:C10H18O3
MW:186.248123645782
CID:535292
PubChem ID:13163809
Update Time:2025-04-19
Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester
- methyl 2,5,5-trimethyl-4-oxohexanoate
- 77903-57-2
- AKOS010910379
- DTXSID80523949
-
- Inchi： 1S/C10H18O3/c1-7(9(12)13-5)6-8(11)10(2,3)4/h7H,6H2,1-5H3
- InChI Key： AYFCJJGXDYVQAL-UHFFFAOYSA-N
- SMILES： O=C(CC(C(=O)OC)C)C(C)(C)C
Computed Properties
- Exact Mass: 186.12564
- Monoisotopic Mass: 186.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 201
- 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: 1.7
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester Related Literature
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Piotr Szcze?niak,Sebastian Stecko RSC Adv., 2015,5, 30882-30888
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
-
S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
77903-57-2 (Hexanoic acid, 2,5,5-trimethyl-4-oxo-, methyl ester) Related Products
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- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
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