Cas no 5111-41-1 (2-Pentyne-1,4-diol, 4-methyl-1-phenyl-)
5111-41-1 structure
Product Name:2-Pentyne-1,4-diol, 4-methyl-1-phenyl-
CAS No:5111-41-1
MF:C12H14O2
MW:190.238363742828
CID:363216
PubChem ID:12523156
Update Time:2025-04-19
2-Pentyne-1,4-diol, 4-methyl-1-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 2-Pentyne-1,4-diol, 4-methyl-1-phenyl-
- 4-methyl-1-phenylpent-2-yne-1,4-diol
- 5111-41-1
- DTXSID20501261
-
- Inchi： 1S/C12H14O2/c1-12(2,14)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13-14H,1-2H3
- InChI Key： IOLJJGCKTPFCLQ-UHFFFAOYSA-N
- SMILES： OC(C#CC(C1C=CC=CC=1)O)(C)C
Computed Properties
- Exact Mass: 190.09942
- Monoisotopic Mass: 190.099379685g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 238
- 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: 1.2
- Topological Polar Surface Area: 40.5?2
Experimental Properties
- PSA: 40.46
2-Pentyne-1,4-diol, 4-methyl-1-phenyl- Related Literature
-
A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
-
Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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