Cas no 90090-61-2 (Pentanedioic acid,2-isocyanato-, dimethyl ester (9CI))
90090-61-2 structure
Product Name:Pentanedioic acid,2-isocyanato-, dimethyl ester (9CI)
CAS No:90090-61-2
MF:C8H11NO5
MW:201.176642656326
CID:816330
PubChem ID:350837
Update Time:2025-04-19
Pentanedioic acid,2-isocyanato-, dimethyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
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- Pentanedioic acid,2-isocyanato-, dimethyl ester (9CI)
- DTXSID00325705
- NSC516224
- SCHEMBL14497727
- NSC-516224
- 90090-61-2
- dimethyl 2-isocyanatopentanedioate
-
- Inchi： 1S/C8H11NO5/c1-13-7(11)4-3-6(9-5-10)8(12)14-2/h6H,3-4H2,1-2H3
- InChI Key： ZMRPWTVIVPCQBI-UHFFFAOYSA-N
- SMILES： O(C)C(C(CCC(=O)OC)N=C=O)=O
Computed Properties
- Exact Mass: 201.064
- Monoisotopic Mass: 201.064
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 14
- Rotatable Bond Count: 7
- Complexity: 257
- 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: 1.3
- Topological Polar Surface Area: 82?2
Experimental Properties
- Density: 1.18
- Boiling Point: 254.2°Cat760mmHg
- Flash Point: 104.6°C
- Refractive Index: 1.472
Pentanedioic acid,2-isocyanato-, dimethyl ester (9CI) Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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