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3-Ethyl-1-Pentyn-3-Ol
CAS: 6285-06-9 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6285-06-9
Molecular Formula:
C7H12O
Molecular Weight:
112.172 g/mol
Names and Synonyms:
3-Ethyl-1-Pentyn-3-Ol
1-Pentyn-3-ol, 3-ethyl-
3-Ethyl-1-pentyn-3-ol
3-Pentanol, 3-ethynyl-
Diethylethynylcarbinol
3-Ethyl-1-pentyne-3-ol
NSC 5588
Identifiers:
SMILES:
C#CC(O)(CC)CC
InChI:
InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3
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 | 112.17 g/mol | Legacy Database |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 138 °C None | Legacy Database |
| cas-canonical-smile | C#CC(O)(CC)CC None | Legacy Database |
| cas-density | 0.8691 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PUNRPAWKFTXZIW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Ethyl-1-pentyn-3-ol None | Legacy Database |
| LogP | 1.1707 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.172 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.364799999999995 | RDKit |
