Cas no 918629-54-6 (1-(4-Hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione)
918629-54-6 structure
Product Name:1-(4-Hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
CAS No:918629-54-6
MF:C14H16O4
MW:248.274444580078
CID:772752
PubChem ID:57178307
Update Time:2024-03-01
1-(4-Hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione Chemical and Physical Properties
Names and Identifiers
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- 1-Heptene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-
- 1-(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
- 1-(4-Hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
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- Inchi： 1S/C14H16O4/c1-3-11(15)9-12(16)6-4-10-5-7-13(17)14(8-10)18-2/h4-8,17H,3,9H2,1-2H3
- InChI Key： YSLKZSXJKBKPMF-UHFFFAOYSA-N
- SMILES： O(C)C1=C(C=CC(C=CC(CC(CC)=O)=O)=C1)O
Computed Properties
- Exact Mass: 248.10485899g/mol
- Monoisotopic Mass: 248.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 6
- Complexity: 322
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 2.1
- Topological Polar Surface Area: 63.6
1-(4-Hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione Related Literature
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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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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