Cas no 112242-42-9 (4H-Pyran-4-one,2-(ethoxymethyl)-3,5-dihydroxy-)
112242-42-9 structure
Product Name:4H-Pyran-4-one,2-(ethoxymethyl)-3,5-dihydroxy-
CAS No:112242-42-9
MF:C8H10O5
MW:186.162003040314
CID:191802
PubChem ID:3082639
Update Time:2025-04-19
4H-Pyran-4-one,2-(ethoxymethyl)-3,5-dihydroxy- Chemical and Physical Properties
Names and Identifiers
-
- 4H-Pyran-4-one,2-(ethoxymethyl)-3,5-dihydroxy-
- 2-(ethoxymethyl)-3,5-dihydroxypyran-4-one
- 2-(ethoxymethyl)-3,5-dihydroxy-4H-pyran-4-one
- 2-Ethoxymethylene-3,5-dihydroxypyrone
- Argutone
- 4H-Pyran-4-one, 2-(ethoxymethyl)-3,5-dihydroxy-
- DTXSID80149966
- 112242-42-9
-
- Inchi： 1S/C8H10O5/c1-2-12-4-6-8(11)7(10)5(9)3-13-6/h3,9,11H,2,4H2,1H3
- InChI Key： TWAONCHXNZRCCW-UHFFFAOYSA-N
- SMILES： O(CC)CC1=C(C(C(=CO1)O)=O)O
Computed Properties
- Exact Mass: 186.0528
- Monoisotopic Mass: 186.053
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 276
- 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
- Topological Polar Surface Area: 76A^2
- XLogP3: -0.1
Experimental Properties
- Density: 1.443
- Boiling Point: 361°Cat760mmHg
- Flash Point: 149.6°C
- Refractive Index: 1.579
- PSA: 75.99
- LogP: 0.58750
4H-Pyran-4-one,2-(ethoxymethyl)-3,5-dihydroxy- Related Literature
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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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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Sheng Wang,Wenxian Xie,Xiu Zhang,Xia Zou,Yan Zhang Chem. Commun., 2012,48, 5907-5909
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