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(2E)-N,6,6-Trimethyl-2-Hepten-4-Yn-1-Amine
CAS: 83554-69-2 | C10H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83554-69-2
Molecular Formula:
C10H17N
Molecular Mass:
151.25 g/mol
Names and Synonyms:
(2E)-N,6,6-Trimethyl-2-Hepten-4-Yn-1-Amine
2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (2E)-
2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (E)-
(2E)-N,6,6-Trimethyl-2-hepten-4-yn-1-amine
Identifiers:
SMILES:
CNC/C=C/C#CC(C)(C)C
InChI:
InChI=1S/C10H17N/c1-10(2,3)8-6-5-7-9-11-4/h5,7,11H,9H2,1-4H3/b7-5+
Key Properties
Melting Point
163-166 °C @ Solvent: Ethanol, Diethyl ether
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 | 151.25 g/mol | CAS Common Chemistry |
| 151.253 g/mol | RDKit | |
| 151.136099544 g/mol | RDKit | |
| Canonical SMILES | C(#CC(C)(C)C)C=CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C10H17N/c1-10(2,3)8-6-5-7-9-11-4/h5,7,11H,9H2,1-4H3/b7-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=XQRHBYHDDOJZTM-FNORWQNLSA-N | CAS Common Chemistry |
| Melting Point | 163-166 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | (2E)-N,6,6-Trimethyl-2-hepten-4-yn-1-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.8115 | RDKit |
| Molar Refractivity | 50.297700000000034 | RDKit |
