Cas no 100543-12-2 (1,3-Propanediol, 2-(hydroxymethyl)-2-(octylamino)-)
100543-12-2 structure
Product Name:1,3-Propanediol, 2-(hydroxymethyl)-2-(octylamino)-
CAS No:100543-12-2
MF:C12H27NO3
MW:233.347684144974
CID:1126938
PubChem ID:1937568
Update Time:2025-04-20
1,3-Propanediol, 2-(hydroxymethyl)-2-(octylamino)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Propanediol, 2-(hydroxymethyl)-2-(octylamino)-
- 2-(hydroxymethyl)-2-(octylamino)propane-1,3-diol
- DTXSID80365684
- SCHEMBL12858918
- 100543-12-2
- SMR000427175
- CHEMBL1504499
- AKOS003242289
- MLS001029790
- STK448074
- 2-Hydroxymethyl-2-octylamino-propane-1,3-diol
- HMS2777M18
-
- Inchi： 1S/C12H27NO3/c1-2-3-4-5-6-7-8-13-12(9-14,10-15)11-16/h13-16H,2-11H2,1H3
- InChI Key： AFJDKYQZVDGXBX-UHFFFAOYSA-N
- SMILES： OCC(CO)(CO)NCCCCCCCC
Computed Properties
- Exact Mass: 233.19921
- Monoisotopic Mass: 233.19909372g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 11
- Complexity: 141
- 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: 1
- Topological Polar Surface Area: 72.7?2
Experimental Properties
- PSA: 72.72
1,3-Propanediol, 2-(hydroxymethyl)-2-(octylamino)- Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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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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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
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