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Amobarbital
CAS: 57-43-2 | C11H18N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
57-43-2
Molecular Formula:
C11H18N2O3
Molecular Mass:
226.28 g/mol
Names and Synonyms:
Amobarbital
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(3-methylbutyl)-
Barbituric acid, 5-ethyl-5-isopentyl-
5-Ethyl-5-(3-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Amobarbital
Amospan
Amylobarbitone
Amytal
Binoctal
Dormytal
5-Ethyl-5-isoamylbarbituric acid
5-Ethyl-5-isopentylbarbituric acid
5-Ethyl-5-(3-methylbutyl)barbituric acid
Eunoctal
Isoamylethylbarbituric acid
5-Isoamyl-5-ethylbarbituric acid
Isomytal
Pentymal
Schiwanox
Somnal
Stadadorm
Amylobarbital
Amylbarbitone
Pentymalum
Dorlotyn
Amal
Mylodorm
Sednotic
Amasust
Amobarbitone
Barbamyl acid
Sumital
Robarb
Amybal
Ethylisopentylbarbituric acid
Amital
Isomyl
Isopentobarbital
NSC 10815
NSC 120800
NSC 32406
Identifiers:
SMILES:
CCC1(CCC(C)C)C(O)=NC(=O)N=C1O
InChI:
InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Key Properties
Melting Point
156-158 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.28 g/mol | CAS Common Chemistry |
| 226.27599999999998 g/mol | RDKit | |
| 226.131742436 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(C(=O)N1)(CC)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | Amobarbital | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.25 Ų | RDKit |
| LogP | 2.8656000000000006 | RDKit |
| Molar Refractivity | 62.31960000000003 | RDKit |
