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3-[(Dimethylamino)Methyl]-5-Methyl-2-Hexanone
CAS: 91342-74-4 | C10H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91342-74-4
Molecular Formula:
C10H21NO
Molecular Mass:
171.28 g/mol
Names and Synonyms:
3-[(Dimethylamino)Methyl]-5-Methyl-2-Hexanone
2-Hexanone, 3-[(dimethylamino)methyl]-5-methyl-
3-[(Dimethylamino)methyl]-5-methyl-2-hexanone
3-((Dimethylamino)methyl)-5-methylhexan-2-one
Identifiers:
SMILES:
CC(=O)C(CC(C)C)CN(C)C
InChI:
InChI=1S/C10H21NO/c1-8(2)6-10(9(3)12)7-11(4)5/h8,10H,6-7H2,1-5H3
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 | 171.28 g/mol | CAS Common Chemistry |
| 171.284 g/mol | RDKit | |
| 171.162314292 g/mol | RDKit | |
| Canonical SMILES | O=C(C)C(CN(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H21NO/c1-8(2)6-10(9(3)12)7-11(4)5/h8,10H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCDJYGZCMGEQNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(Dimethylamino)methyl]-5-methyl-2-hexanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 1.7993000000000001 | RDKit |
| Molar Refractivity | 52.180000000000035 | RDKit |
