Cas no 918799-08-3 (1,3-Pentanediol, 2-methyl-1-(4-nitrophenyl)-, (1S,2R,3R)-)
918799-08-3 structure
Product Name:1,3-Pentanediol, 2-methyl-1-(4-nitrophenyl)-, (1S,2R,3R)-
CAS No:918799-08-3
MF:C12H17NO4
MW:239.267683744431
CID:770875
PubChem ID:71426396
Update Time:2025-04-19
1,3-Pentanediol, 2-methyl-1-(4-nitrophenyl)-, (1S,2R,3R)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Pentanediol, 2-methyl-1-(4-nitrophenyl)-, (1S,2R,3R)-
- DTXSID40845154
- (1S,2R,3R)-2-methyl-1-(4-nitrophenyl)pentane-1,3-diol
- 918799-08-3
-
- Inchi： 1S/C12H17NO4/c1-3-11(14)8(2)12(15)9-4-6-10(7-5-9)13(16)17/h4-8,11-12,14-15H,3H2,1-2H3/t8-,11-,12+/m1/s1
- InChI Key： FOOWCZAPFNVTAR-FXAINCCUSA-N
- SMILES： O[C@H](CC)[C@@H](C)[C@@H](C1C=CC(=CC=1)[N+](=O)[O-])O
Computed Properties
- Exact Mass: 239.11575802g/mol
- Monoisotopic Mass: 239.11575802g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 245
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2
- Topological Polar Surface Area: 86.3?2
1,3-Pentanediol, 2-methyl-1-(4-nitrophenyl)-, (1S,2R,3R)- Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
918799-08-3 (1,3-Pentanediol, 2-methyl-1-(4-nitrophenyl)-, (1S,2R,3R)-) Related Products
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