Cas no 105405-52-5 (3-Butyn-2-ol, 4,4',4''-(1,3,5-benzenetriyl)tris[2-methyl-)
105405-52-5 structure
Product Name:3-Butyn-2-ol, 4,4',4''-(1,3,5-benzenetriyl)tris[2-methyl-
CAS No:105405-52-5
MF:C21H24O3
MW:324.413466453552
CID:1153281
PubChem ID:10471504
Update Time:2025-04-20
3-Butyn-2-ol, 4,4',4''-(1,3,5-benzenetriyl)tris[2-methyl- Chemical and Physical Properties
Names and Identifiers
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- 4-[3,5-bis(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-methylbut-3-yn-2-ol
- starbld0042579
- 105405-52-5
- 4,4',4''-(Benzene-1,3,5-triyl)tris(2-methylbut-3-yn-2-ol)
- DTXSID90440532
- 3-Butyn-2-ol, 4,4',4''-(1,3,5-benzenetriyl)tris[2-methyl-
-
- Inchi： 1S/C21H24O3/c1-19(2,22)10-7-16-13-17(8-11-20(3,4)23)15-18(14-16)9-12-21(5,6)24/h13-15,22-24H,1-6H3
- InChI Key： XQAZPCOHIYFVKU-UHFFFAOYSA-N
- SMILES： OC(C#CC1C=C(C#CC(C)(C)O)C=C(C#CC(C)(C)O)C=1)(C)C
Computed Properties
- Exact Mass: 324.17262
- Monoisotopic Mass: 324.17254462g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 24
- Rotatable Bond Count: 6
- Complexity: 550
- 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: 2.2
- Topological Polar Surface Area: 60.7?2
Experimental Properties
- PSA: 60.69
- LogP: 2.05380
3-Butyn-2-ol, 4,4',4''-(1,3,5-benzenetriyl)tris[2-methyl- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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