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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 Weight:
151.253 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+
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 151.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.136099544 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 12.03 Ų | RDKit |
| Physical Properties | LogP | 1.8115 | RDKit |
| molecular_mass | 151.25 g/mol | Legacy Database | |
| cas-canonical-smile | C(#CC(C)(C)C)C=CCNC | Legacy Database | |
| cas-inchi | InChI=1S/C10H17N/c1-10(2,3)8-6-5-7-9-11-4/h5,7,11H,9H2,1-4H3/b7-5+ | Legacy Database | |
| cas-inchi-key | InChIKey=XQRHBYHDDOJZTM-FNORWQNLSA-N | Legacy Database | |
| cas-melting-point | 163-166 °C @ Solvent: Ethanol, Diethyl ether | Legacy Database | |
| cas-name | (2E)-N,6,6-Trimethyl-2-hepten-4-yn-1-amine | Legacy Database | |
| Molar | Molar Refractivity | 50.297700000000034 | RDKit |
