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3-Heptyne
CAS: 2586-89-2 | C7H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2586-89-2
Molecular Formula:
C7H12
Molecular Weight:
96.17299999999999 g/mol
Names and Synonyms:
3-Heptyne
3-Heptyne
1-Ethyl-2-propylacetylene
Identifiers:
SMILES:
CCC#CCCC
InChI:
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.17 g/mol | Legacy Database |
| density | 0.75 g/cm³ | Legacy Database |
| cas-boiling-point | 107.2 °C None | Legacy Database |
| cas-canonical-smile | C(#CCCC)CC None | Legacy Database |
| cas-density | 0.7527 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KLYHSJRCIZOUHE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -130.5 °C None | Legacy Database |
| cas-name | 3-Heptyne None | Legacy Database |
| LogP | 2.1999000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.17299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.97499999999999 | RDKit |
