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Α-Ethynylbenzenemethanol
CAS: 4187-87-5 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4187-87-5
Molecular Formula:
C9H8O
Molecular Weight:
132.16199999999998 g/mol
Names and Synonyms:
Α-Ethynylbenzenemethanol
1-Phenyl-1-propargyl alcohol
3-Hydroxy-3-phenylpropyne
NSC 4326
[(Hydroxy)(phenyl)methyl]acetylene
α-Hydroxybenzylacetylene
(±)-1-Phenyl-2-propyn-1-ol
(±)-α-Ethynylbenzenemethanol
3-Phenyl-1-propyn-3-ol
1-Phenyl-2-propynol
3-Hydroxy-3-phenylprop-1-yne
Ethynylphenylcarbinol
α-Phenylpropargyl alcohol
Phenylethynylcarbinol
α-Ethynylbenzyl alcohol
1-Phenylpropargyl alcohol
2-Propyn-1-ol, 1-phenyl-
1-Phenyl-2-propyn-1-ol
α-Ethynylbenzenemethanol
Benzyl alcohol, α-ethynyl-
Benzenemethanol, α-ethynyl-
Identifiers:
SMILES:
C#CC(O)c1ccccc1
InChI:
InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3532 | RDKit |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 114-115 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | C#CC(O)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.053 g/cm3 @ Temp: 12.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H None | Legacy Database |
| cas-inchi-key | InChIKey=UIGLAZDLBZDVBL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 22 °C None | Legacy Database |
| cas-name | α-Ethynylbenzenemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.23480000000002 | RDKit |
