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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 Mass:
112.17 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
Key Properties
Boiling Point
138 °C
CAS Common Chemistry
Density
0.87 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 | 112.17 g/mol | CAS Common Chemistry |
| 112.172 g/mol | RDKit | |
| 112.088815004 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8691 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC(O)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUNRPAWKFTXZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethyl-1-pentyn-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1707 | RDKit |
| Molar Refractivity | 34.364799999999995 | RDKit |
