Cas no 4345-77-1 (Demethylfrutescin)
Demethylfrutescin structure
Product Name:Demethylfrutescin
CAS No:4345-77-1
MF:C14H12O3
MW:228.243284225464
CID:2030685
PubChem ID:85823157
Update Time:2025-04-21
Demethylfrutescin Chemical and Physical Properties
Names and Identifiers
-
- Demethylfrutescin
- Desmethylfrutescin
- 4345-77-1
- XD170630
- Desmethylfrutescin - Argyranthemum frutescens (Marguerite)
- methyl 2-methoxy-6-penta-2,4-diynylbenzoate
- Desmethylfrutescin-Argyranthemum frutescens (Marguerite)
-
- Inchi： 1S/C14H12O3/c1-4-5-6-8-11-9-7-10-12(16-2)13(11)14(15)17-3/h1,7,9-10H,8H2,2-3H3
- InChI Key： UUEKFWKGMJKOTE-UHFFFAOYSA-N
- SMILES： O(C)C1=CC=CC(CC#CC#C)=C1C(=O)OC
Computed Properties
- Exact Mass: 228.078644241g/mol
- Monoisotopic Mass: 228.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 5
- Complexity: 376
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 35.5?2
Demethylfrutescin Related Literature
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Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
-
Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Alena Koukalová,?árka Pokorná,Aimee L. Boyle,Nestor Lopez Mora,Alexander Kros,Martin Hof,Radek ?achl Nanoscale, 2018,10, 19064-19073
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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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