Cas no 757196-37-5 (1,2-Benzenediol,4-(2-ethylhexyl)-)
757196-37-5 structure
Product Name:1,2-Benzenediol,4-(2-ethylhexyl)-
CAS No:757196-37-5
MF:C14H22O2
MW:222.323284626007
CID:549357
Update Time:2024-03-05
1,2-Benzenediol,4-(2-ethylhexyl)- Chemical and Physical Properties
Names and Identifiers
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- 1,2-Benzenediol,4-(2-ethylhexyl)-
- 1,2-Benzenediol,4-(2-ethylhexyl)-(9CI)
- 1,2-Benzenediol, 4-(2-ethylhexyl)-
-
- Inchi： 1S/C14H22O2/c1-3-5-6-11(4-2)9-12-7-8-13(15)14(16)10-12/h7-8,10-11,15-16H,3-6,9H2,1-2H3
- InChI Key： BWQCDNRWELMDDN-UHFFFAOYSA-N
- SMILES： C1(O)=CC=C(CC(CC)CCCC)C=C1O
Computed Properties
- Exact Mass: 222.16206
- Monoisotopic Mass: 222.162
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 182
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 40.5A^2
Experimental Properties
- Density: 1.017±0.06 g/cm3(Predicted)
- Boiling Point: 352.1±22.0 °C(Predicted)
- PSA: 40.46
- pka: 9.87±0.10(Predicted)
1,2-Benzenediol,4-(2-ethylhexyl)- Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
757196-37-5 (1,2-Benzenediol,4-(2-ethylhexyl)-) Related Products
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