Cas no 33931-54-3 (Ethanol, 1-butoxy-, acetate)
Ethanol, 1-butoxy-, acetate structure
Product Name:Ethanol, 1-butoxy-, acetate
CAS No:33931-54-3
MF:C8H18O4
MW:178.226123332977
CID:1460549
PubChem ID:71361073
Update Time:2025-04-20
Ethanol, 1-butoxy-, acetate Chemical and Physical Properties
Names and Identifiers
-
- Ethanol, 1-butoxy-, acetate
- acetic acid,1-butoxyethanol
- Acetic acid--1-butoxyethan-1-ol (1/1)
- 33931-54-3
- DTXSID10784829
- SCHEMBL4733805
-
- Inchi： 1S/C6H14O2.C2H4O2/c1-3-4-5-8-6(2)7;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4)
- InChI Key： SGEPKUXKEHHMJX-UHFFFAOYSA-N
- SMILES： O(C(C)O)CCCC.OC(C)=O
Computed Properties
- Exact Mass: 178.12054
- Monoisotopic Mass: 178.12050905g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 76.8
- 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: 66.8?2
Experimental Properties
- PSA: 66.76
Ethanol, 1-butoxy-, acetate Related Literature
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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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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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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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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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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