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4-Amino-4-Methyl-2-Pentanone
CAS: 625-04-7 | C6H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
625-04-7
Molecular Formula:
C6H13NO
Molecular Weight:
115.176 g/mol
Names and Synonyms:
4-Amino-4-Methyl-2-Pentanone
2-Pentanone, 4-amino-4-methyl-
Diacetonamine
4-Amino-4-methyl-2-pentanone
2-Amino-2-methyl-4-pentanone
(1,1-Dimethyl-2-oxobutyl)amine
Identifiers:
SMILES:
CC(=O)CC(C)(C)N
InChI:
InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7028000000000002 | RDKit |
| molecular_mass | 115.18 g/mol | Legacy Database |
| cas-boiling-point | 180 °C None | Legacy Database |
| cas-canonical-smile | O=C(C)CC(N)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CQTRUFMMCCOKTA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | 4-Amino-4-methyl-2-pentanone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.564399999999985 | RDKit |
