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Molecule
4-Amino-4-Methyl-2-Pentanone
CAS: 625-04-7 · C6H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 625-04-7
- Molecular Formula
- C6H13NO
- Molecular Mass
- 115.18 g/mol
Identifiers
CAS Registry Number
625-04-7
SMILES
CC(=O)CC(C)(C)N
InChI Key
CQTRUFMMCCOKTA-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3
Names and Synonyms
- 4-Amino-4-Methyl-2-Pentanone Synonym
- 2-Pentanone, 4-amino-4-methyl- Synonym
- Diacetonamine Synonym
- 4-Amino-4-methyl-2-pentanone Synonym
- 2-Amino-2-methyl-4-pentanone Synonym
- (1,1-Dimethyl-2-oxobutyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.18 g/mol | CAS Common Chemistry |
| 115.176 g/mol | RDKit | |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CC(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CQTRUFMMCCOKTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 4-Amino-4-methyl-2-pentanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 0.7028000000000002 | RDKit |
| 0.7028 | RDKit | |
| Molar Refractivity | 33.564399999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 115.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 115.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO.
