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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 Weight:
124.183 g/mol
Names and Synonyms:
1-Ethynylcyclohexanol
1-Ethynylcyclohexanal
DX 3022
NSC 8194
(1-Hydroxycyclohexyl)acetylene
1-Hydroxy-1-ethynylcyclohexane
Ethynylcyclohexanol
1-Ethynyl-1-hydroxycyclohexane
(1-Hydroxycyclohexyl)ethyne
1-Ethynyl-1-cyclohexanol
1-Ethynylcyclohexanol
Cyclohexanol, 1-ethynyl-
Identifiers:
SMILES:
C#CC1(O)CCCCC1
InChI:
InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
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 | 124.18 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 174 °C None | Legacy Database |
| cas-canonical-smile | C#CC1(O)CCCCC1 None | Legacy Database |
| cas-density | 0.9809 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QYLFHLNFIHBCPR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 31.5 °C None | Legacy Database |
| cas-name | 1-Ethynylcyclohexanol None | Legacy Database |
| LogP | 1.3148 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.183 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 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 | 36.8678 | RDKit |
