Cas no 40100-33-2 (2-Butenoic acid,3-(amino-d)-, 1-methylethyl ester, (Z)- (9CI))
40100-33-2 structure
Product Name:2-Butenoic acid,3-(amino-d)-, 1-methylethyl ester, (Z)- (9CI)
CAS No:40100-33-2
MF:C7H13NO2
MW:144.189783811569
CID:332727
PubChem ID:56842557
Update Time:2025-04-19
2-Butenoic acid,3-(amino-d)-, 1-methylethyl ester, (Z)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid,3-(amino-d)-, 1-methylethyl ester, (Z)- (9CI)
- isopropyl 3-(amino-d)isocrotonate
- propan-2-yl (Z)-3-(deuterioamino)but-2-enoate
- EINECS 254-791-4
- 40100-33-2
-
- Inchi： 1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3/b6-4-/i/hD
- InChI Key： YCKAGGHNUHZKCL-IQDVHVKMSA-N
- SMILES： O(C(/C=C(/C)\N[2H])=O)C(C)C
Computed Properties
- Exact Mass: 144.100905403g/mol
- Monoisotopic Mass: 144.100905403g/mol
- Isotope Atom Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 150
- 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: 1.4
- Topological Polar Surface Area: 52.3?2
Experimental Properties
- Density: 0.987
- Boiling Point: 254.3°C at 760 mmHg
- Flash Point: 92.2°C
- Refractive Index: 1.458
2-Butenoic acid,3-(amino-d)-, 1-methylethyl ester, (Z)- (9CI) Related Literature
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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