Cas no 826995-06-6 (2-Hexenoic acid, 6-hydroxy-4-methyl-, methyl ester, (2E,4S)-)
826995-06-6 structure
Product Name:2-Hexenoic acid, 6-hydroxy-4-methyl-, methyl ester, (2E,4S)-
CAS No:826995-06-6
MF:C8H14O3
MW:158.194962978363
CID:686974
PubChem ID:71417904
Update Time:2025-04-19
2-Hexenoic acid, 6-hydroxy-4-methyl-, methyl ester, (2E,4S)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Hexenoic acid, 6-hydroxy-4-methyl-, methyl ester, (2E,4S)-
- methyl (4S)-6-hydroxy-4-methylhex-2-enoate
- DTXSID20837234
- 826995-06-6
-
- Inchi： 1S/C8H14O3/c1-7(5-6-9)3-4-8(10)11-2/h3-4,7,9H,5-6H2,1-2H3/t7-/m1/s1
- InChI Key： HYSBPFORJSFKPH-SSDOTTSWSA-N
- SMILES： OCC[C@@H](C=CC(=O)OC)C
Computed Properties
- Exact Mass: 158.094294304g/mol
- 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: 140
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 0.8
- Topological Polar Surface Area: 46.5?2
2-Hexenoic acid, 6-hydroxy-4-methyl-, methyl ester, (2E,4S)- Related Literature
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
826995-06-6 (2-Hexenoic acid, 6-hydroxy-4-methyl-, methyl ester, (2E,4S)-) Related Products
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