Cas no 170025-79-3 (1,3-Propanediol, 2,2-ditetradecyl-)
170025-79-3 structure
Product Name:1,3-Propanediol, 2,2-ditetradecyl-
CAS No:170025-79-3
MF:C31H64O2
MW:468.838670730591
CID:1356720
PubChem ID:22121579
Update Time:2025-04-20
1,3-Propanediol, 2,2-ditetradecyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Propanediol, 2,2-ditetradecyl-
- 2,2-di(tetradecyl)propane-1,3-diol
- 170025-79-3
- 2,2-DITETRADECYLPROPANE-1,3-DIOL
- 2,2-ditetradecyl-1,3-propanediol
- SCHEMBL8205797
- JHBDKLTWMBXICR-UHFFFAOYSA-N
- DTXSID70622612
-
- Inchi： 1S/C31H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(29-32,30-33)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33H,3-30H2,1-2H3
- InChI Key： JHBDKLTWMBXICR-UHFFFAOYSA-N
- SMILES： OCC(CO)(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
Computed Properties
- Exact Mass: 468.49092
- Monoisotopic Mass: 468.49063128g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 33
- Rotatable Bond Count: 28
- Complexity: 321
- 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: 13.8
- Topological Polar Surface Area: 40.5?2
Experimental Properties
- PSA: 40.46
1,3-Propanediol, 2,2-ditetradecyl- Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Riccardo Spezia,Stefan Knecht,Benedetta Mennucci Phys. Chem. Chem. Phys., 2017,19, 17156-17166
-
Sheng Wang,Wenxian Xie,Xiu Zhang,Xia Zou,Yan Zhang Chem. Commun., 2012,48, 5907-5909
-
Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
-
Jadwiga Frelek,Marcin Górecki,Marta ?aszcz,Agata Suszczyńska,Elemér Vass,Wojciech J. Szczepek Chem. Commun., 2012,48, 5295-5297
170025-79-3 (1,3-Propanediol, 2,2-ditetradecyl-) Related Products
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