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1-Heptyne
CAS: 628-71-7 | C7H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
628-71-7
Molecular Formula:
C7H12
Molecular Mass:
96.17 g/mol
Names and Synonyms:
1-Heptyne
1-Heptyne
Amylacetylene
Pentylacetylene
1-n-Heptyne
NSC 9710
Identifiers:
SMILES:
C#CCCCCC
InChI:
InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
Key Properties
Boiling Point
99.7 °C
CAS Common Chemistry
Melting Point
-81 °C
CAS Common Chemistry
Density
0.76 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 | 96.17 g/mol | CAS Common Chemistry |
| 96.173 g/mol | RDKit | |
| 96.093900384 g/mol | RDKit | |
| Density | 0.76 g/cm³ | CAS Common Chemistry |
| 0.7646 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Boiling Point | 99.7 °C | CAS Common Chemistry |
| Canonical SMILES | C#CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVXHZKKCZYLQOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -81 °C | CAS Common Chemistry |
| Name | 1-Heptyne | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1999000000000004 | RDKit |
| Molar Refractivity | 32.97499999999999 | RDKit |
