Back to Search
1,6-Heptadiyne
CAS: 2396-63-6 | C7H8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2396-63-6
Molecular Formula:
C7H8
Molecular Mass:
92.14 g/mol
Names and Synonyms:
1,6-Heptadiyne
1,6-Heptadiyne
NSC 353895
Identifiers:
SMILES:
C#CCCCC#C
InChI:
InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
Key Properties
Boiling Point
112 °C
CAS Common Chemistry
Melting Point
-85 °C
CAS Common Chemistry
Density
0.82 g/cm³
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 | 92.14 g/mol | CAS Common Chemistry |
| 92.14099999999999 g/mol | RDKit | |
| 92.062600256 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8164 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RSPZSDWVQWRAEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -85 °C | CAS Common Chemistry |
| Name | 1,6-Heptadiyne | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.4231 | RDKit |
| Molar Refractivity | 31.51699999999999 | RDKit |
