Cas no 54646-37-6 (1-Propanol, 2-ethoxy-, 4-methylbenzenesulfonate)
54646-37-6 structure
Product Name:1-Propanol, 2-ethoxy-, 4-methylbenzenesulfonate
CAS No:54646-37-6
MF:C12H20O5S
MW:276.349203109741
CID:354030
PubChem ID:71364572
Update Time:2025-04-19
1-Propanol, 2-ethoxy-, 4-methylbenzenesulfonate Chemical and Physical Properties
Names and Identifiers
-
- 1-Propanol, 2-ethoxy-, 4-methylbenzenesulfonate
- 2-ethoxypropan-1-ol,4-methylbenzenesulfonic acid
- 4-Methylbenzene-1-sulfonic acid--2-ethoxypropan-1-ol (1/1)
- DTXSID80788036
- 54646-37-6
-
- Inchi： 1S/C7H8O3S.C5H12O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-7-5(2)4-6/h2-5H,1H3,(H,8,9,10);5-6H,3-4H2,1-2H3
- InChI Key： DTAPQMMXMUQBEB-UHFFFAOYSA-N
- SMILES： S(C1C=CC(C)=CC=1)(=O)(=O)O.O(CC)C(C)CO
Computed Properties
- Exact Mass: 276.1032
- Monoisotopic Mass: 276.10314491g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 243
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 92.2?2
Experimental Properties
- PSA: 83.83
1-Propanol, 2-ethoxy-, 4-methylbenzenesulfonate Related Literature
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Marta Liras,Isabel Quijada-Garrido,Marta Palacios-Cuesta,Sonia Mu?oz-Durieux,Olga García Polym. Chem., 2014,5, 433-442
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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