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Molecule
3-[(Dimethylamino)Methyl]-5-Methyl-2-Hexanone
CAS: 91342-74-4 · C10H21NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91342-74-4
- Molecular Formula
- C10H21NO
- Molecular Mass
- 171.28 g/mol
Identifiers
CAS Registry Number
91342-74-4
SMILES
CC(=O)C(CC(C)C)CN(C)C
InChI Key
QCDJYGZCMGEQNF-UHFFFAOYSA-N
InChI
InChI=1S/C10H21NO/c1-8(2)6-10(9(3)12)7-11(4)5/h8,10H,6-7H2,1-5H3
Names and Synonyms
- 3-[(Dimethylamino)Methyl]-5-Methyl-2-Hexanone Synonym
- 2-Hexanone, 3-[(dimethylamino)methyl]-5-methyl- Synonym
- 3-[(Dimethylamino)methyl]-5-methyl-2-hexanone Synonym
- 3-((Dimethylamino)methyl)-5-methylhexan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.28 g/mol | CAS Common Chemistry |
| 171.284 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 |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 1.7993000000000001 | RDKit |
| 1.7993 | RDKit | |
| Molar Refractivity | 52.180000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 171.162314292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 171.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H21NO.
