Cas no 61248-74-6 (1,2-Propanediol, 3-(3,5-dimethylphenoxy)-, (S)-)
61248-74-6 structure
Product Name:1,2-Propanediol, 3-(3,5-dimethylphenoxy)-, (S)-
CAS No:61248-74-6
MF:C11H16O3
MW:196.242943763733
CID:487171
PubChem ID:36689186
Update Time:2025-04-19
1,2-Propanediol, 3-(3,5-dimethylphenoxy)-, (S)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2-Propanediol, 3-(3,5-dimethylphenoxy)-, (S)-
- DTXSID00653196
- (2S)-3-(3,5-Dimethylphenoxy)propane-1,2-diol
- 61248-74-6
-
- Inchi： 1S/C11H16O3/c1-8-3-9(2)5-11(4-8)14-7-10(13)6-12/h3-5,10,12-13H,6-7H2,1-2H3/t10-/m0/s1
- InChI Key： BUPIGXJCEVUNSJ-JTQLQIEISA-N
- SMILES： O(C1C=C(C)C=C(C)C=1)C[C@H](CO)O
Computed Properties
- Exact Mass: 196.10998
- Monoisotopic Mass: 196.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 151
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.3
- Topological Polar Surface Area: 49.7?2
Experimental Properties
- PSA: 49.69
1,2-Propanediol, 3-(3,5-dimethylphenoxy)-, (S)- Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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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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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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