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3-Phenyl-2-Propyn-1-Ol
CAS: 1504-58-1 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1504-58-1
Molecular Formula:
C9H8O
Molecular Weight:
132.16199999999998 g/mol
Names and Synonyms:
3-Phenyl-2-Propyn-1-Ol
(3-Hydroxy-1-propyn-1-yl)benzene
3-Phenyl-2-propyne-1-ol
1-Phenyl-3-hydroxyprop-1-yne
1-Hydroxy-3-phenyl-2-propyne
(Hydroxymethyl)phenylacetylene
Phenylpropargyl alcohol
3-Phenyl-2-propynyl alcohol
3-Phenylpropargyl alcohol
3-Phenyl-2-propynol
3-Phenyl-2-propyn-1-ol
2-Propin-1-ol, 3-phenyl-
2-Propyn-1-ol, 3-phenyl-
Identifiers:
SMILES:
OCC#Cc1ccccc1
InChI:
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2
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 | 0 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 | 1.0304 | RDKit |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| cas-boiling-point | 137-138 °C None | Legacy Database |
| cas-canonical-smile | OCC#CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.07 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NITUNGCLDSFVDL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 119-122 °C None | Legacy Database |
| cas-name | 3-Phenyl-2-propyn-1-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.40580000000002 | RDKit |
