Cas no 51728-11-1 (1,3-Dioxane-5,5-dimethanol, 2-ethyl-)
51728-11-1 structure
Product Name:1,3-Dioxane-5,5-dimethanol, 2-ethyl-
CAS No:51728-11-1
MF:C8H16O4
MW:176.210243225098
CID:361575
PubChem ID:71366017
Update Time:2025-04-19
1,3-Dioxane-5,5-dimethanol, 2-ethyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Dioxane-5,5-dimethanol, 2-ethyl-
- [2-ethyl-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol
- (2-Ethyl-1,3-dioxane-5,5-diyl)dimethanol
- DTXSID70789395
- SCHEMBL13358803
- 51728-11-1
-
- Inchi： 1S/C8H16O4/c1-2-7-11-5-8(3-9,4-10)6-12-7/h7,9-10H,2-6H2,1H3
- InChI Key： ZMWQMJOWYDEOPN-UHFFFAOYSA-N
- SMILES： O1C(CC)OCC(CO)(CO)C1
Computed Properties
- Exact Mass: 176.10488
- Monoisotopic Mass: 176.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 123
- 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: -0.5
- Topological Polar Surface Area: 58.9?2
Experimental Properties
- PSA: 58.92
1,3-Dioxane-5,5-dimethanol, 2-ethyl- Related Literature
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Andre Prates Pereira,Tao Dong,Eric P. Knoshaug,Nick Nagle,Ryan Spiller,Bonnie Panczak,Christopher J. Chuck,Philip T. Pienkos Sustainable Energy Fuels, 2020,4, 3400-3408
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