Back to Search
1-Ethynylcyclohexanol
CAS: 78-27-3 | C8H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-27-3
Molecular Formula:
C8H12O
Molecular Mass:
124.18 g/mol
Names and Synonyms:
1-Ethynylcyclohexanol
Cyclohexanol, 1-ethynyl-
1-Ethynylcyclohexanol
1-Ethynyl-1-cyclohexanol
(1-Hydroxycyclohexyl)ethyne
1-Ethynyl-1-hydroxycyclohexane
Ethynylcyclohexanol
1-Hydroxy-1-ethynylcyclohexane
(1-Hydroxycyclohexyl)acetylene
NSC 8194
DX 3022
1-Ethynylcyclohexanal
Identifiers:
SMILES:
C#CC1(O)CCCCC1
InChI:
InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
Key Properties
Boiling Point
174 °C
CAS Common Chemistry
Melting Point
31.5 °C
CAS Common Chemistry
Density
0.98 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 | 124.18 g/mol | CAS Common Chemistry |
| 124.183 g/mol | RDKit | |
| 124.088815004 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9809 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 174 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC1(O)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QYLFHLNFIHBCPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | 1-Ethynylcyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.3148 | RDKit |
| Molar Refractivity | 36.8678 | RDKit |
