Back to Search
1-Ethynylcyclopentanol
CAS: 17356-19-3 | C7H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17356-19-3
Molecular Formula:
C7H10O
Molecular Mass:
110.16 g/mol
Names and Synonyms:
1-Ethynylcyclopentanol
Cyclopentanol, 1-ethynyl-
1-Ethynylcyclopentanol
1-Ethynyl-1-cyclopentanol
NSC 134047
Identifiers:
SMILES:
C#CC1(O)CCCC1
InChI:
InChI=1S/C7H10O/c1-2-7(8)5-3-4-6-7/h1,8H,3-6H2
Key Properties
Boiling Point
157.5 °C
CAS Common Chemistry
Melting Point
27 °C
CAS Common Chemistry
Density
0.97 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 | 110.16 g/mol | CAS Common Chemistry |
| 110.156 g/mol | RDKit | |
| 110.07316494 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9746 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 157.5 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC1(O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O/c1-2-7(8)5-3-4-6-7/h1,8H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQMDOONLLAJAPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 27 °C | CAS Common Chemistry |
| Name | 1-Ethynylcyclopentanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.9247000000000001 | RDKit |
| Molar Refractivity | 32.25079999999999 | RDKit |
