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Molecule
3-Heptyne
CAS: 2586-89-2 · C7H12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2586-89-2
- Molecular Formula
- C7H12
- Molecular Mass
- 96.17 g/mol
Identifiers
CAS Registry Number
2586-89-2
SMILES
CCC#CCCC
InChI Key
KLYHSJRCIZOUHE-UHFFFAOYSA-N
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3
Names and Synonyms
- 3-Heptyne Synonym
- 3-Heptyne Synonym
- 1-Ethyl-2-propylacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.17 g/mol | CAS Common Chemistry |
| 96.17299999999999 g/mol | RDKit | |
| 96.173 g/mol | RDKit | |
| Density | 0.75 g/cm³ | CAS Common Chemistry |
| 0.7527 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 107.2 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CCCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLYHSJRCIZOUHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -130.5 °C | CAS Common Chemistry |
| Name | 3-Heptyne | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1999000000000004 | RDKit |
| 2.1999 | RDKit | |
| 2.37 | chempirical lib | |
| Molar Refractivity | 32.97499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 96.093900384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 96.17 g/mol; density = 0.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12.
