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(±)-Pentobarbital
CAS: 76-74-4 | C11H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76-74-4
Molecular Formula:
C11H18N2O3
Molecular Mass:
226.28 g/mol
Names and Synonyms:
(±)-Pentobarbital
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-
Barbituric acid, 5-ethyl-5-(1-methylbutyl)-
5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Ethaminal
5-Ethyl-5-(1-methylbutyl)barbituric acid
Pentobarbital
Pentobarbitone
Rivadorm
5-Ethyl-5-(sec-pentyl)barbituric acid
Nembutal
Mebubarbital
Pentabarbitone
Pentobarbituric acid
Neodorm (new)
Neodorm
Phetobarbitone
(RS)-Pentobarbital
(±)-Pentobarbital
(±)-Pentobarbitone
NSC 28708
Identifiers:
SMILES:
CCCC(C)C1(CC)C(O)=NC(=O)N=C1O
InChI:
InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
Key Properties
Melting Point
130 °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 |
| 226.276 g/mol | RDKit | |
| 226.131742436 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(C(=O)N1)(CC)C(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)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=WEXRUCMBJFQVBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | (±)-Pentobarbital | 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 |
