Cas no 131971-66-9 (Carbamic acid,2-butenyl-, 1,1-dimethylethyl ester (9CI))
131971-66-9 structure
Product Name:Carbamic acid,2-butenyl-, 1,1-dimethylethyl ester (9CI)
CAS No:131971-66-9
MF:C9H17NO2
MW:171.23678278923
CID:102221
PubChem ID:11819466
Update Time:2025-04-18
Carbamic acid,2-butenyl-, 1,1-dimethylethyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Carbamic acid,2-butenyl-, 1,1-dimethylethyl ester (9CI)
- Tert-butyl N-[(E)-but-2-enyl]carbamate
- 131971-66-9
- Carbamic acid, 2-butenyl-, 1,1-dimethylethyl ester, (E)- (9CI)
- (E)-tert-butyl but-2-en-1-ylcarbamate
- SCHEMBL7722431
- 144019-19-2
- SCHEMBL14701547
- YQEOMPQSOWBOME-AATRIKPKSA-N
- Carbamic acid, 2-butenyl-, 1,1-dimethylethyl ester (9CI)
-
- Inchi： 1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5-6H,7H2,1-4H3,(H,10,11)/b6-5+
- InChI Key： YQEOMPQSOWBOME-AATRIKPKSA-N
- SMILES： O(C(NC/C=C/C)=O)C(C)(C)C
Computed Properties
- Exact Mass: 171.12601
- Monoisotopic Mass: 171.125928785g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 168
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.8
- Topological Polar Surface Area: 38.3?2
Experimental Properties
- PSA: 38.33
Carbamic acid,2-butenyl-, 1,1-dimethylethyl ester (9CI) Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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