Cas no 121501-47-1 (1-Hexen-3-one, 1-(3,4-dihydroxyphenyl)- (9CI))
121501-47-1 structure
Product Name:1-Hexen-3-one, 1-(3,4-dihydroxyphenyl)- (9CI)
CAS No:121501-47-1
MF:C12H14O3
MW:206.237763881683
CID:133351
PubChem ID:15086381
Update Time:2025-04-19
1-Hexen-3-one, 1-(3,4-dihydroxyphenyl)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1-Hexen-3-one, 1-(3,4-dihydroxyphenyl)- (9CI)
- 1-Hexen-3-one,1-(3,4-dihydroxyphenyl)-
- CHEMBL4862006
- BDBM50575495
- 136944-25-7
- 121501-47-1
- DTXSID50871500
- 1-Hexen-3-one, 1-(3,4-dihydroxyphenyl)-, (E)- (9CI)
- (1E)-1-(3,4-Dihydroxyphenyl)-1-hexen-3-one
- (E)-1-(3,4-dihydroxyphenyl)hex-1-en-3-one
-
- Inchi： 1S/C12H14O3/c1-2-3-10(13)6-4-9-5-7-11(14)12(15)8-9/h4-8,14-15H,2-3H2,1H3/b6-4+
- InChI Key： VLSRREFUCSCODC-GQCTYLIASA-N
- SMILES： O=C(/C=C/C1C=CC(=C(C=1)O)O)CCC
Computed Properties
- Exact Mass: 206.09432
- Monoisotopic Mass: 206.094294304g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 235
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.6
- Topological Polar Surface Area: 57.5?2
Experimental Properties
- PSA: 57.53
1-Hexen-3-one, 1-(3,4-dihydroxyphenyl)- (9CI) Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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