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4-Methylbenzeneethanol
CAS: 699-02-5 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
699-02-5
Molecular Formula:
C9H12O
Molecular Weight:
136.19400000000002 g/mol
Names and Synonyms:
4-Methylbenzeneethanol
2-(p-Tolyl)ethan-1-ol
2-(4-Methylphenyl)-1-ethanol
4-Methylphenethanol
NSC 54360
NSC 5295
4-Methyl-1-(2-hydroxyethyl)benzene
p-(2-Hydroxyethyl)toluene
p-Methylphenylethyl alcohol
2-p-Tolylethanol
p-Methylphenethyl alcohol
2-(4-Methylphenyl)ethanol
2-(p-Methylphenyl)ethanol
4-Methylphenethyl alcohol
4-Methylbenzeneethanol
Phenethyl alcohol, p-methyl-
Benzeneethanol, 4-methyl-
Identifiers:
SMILES:
Cc1ccc(CCO)cc1
InChI:
InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3
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 | 136.19400000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.088815004 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 | 2 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 | 1.52982 | RDKit |
| molecular_mass | 136.19 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| cas-boiling-point | 244.5 °C None | Legacy Database |
| cas-canonical-smile | OCCC1=CC=C(C=C1)C None | Legacy Database |
| cas-density | 1.0008 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DAVFJRVIVZOKKS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Methylbenzeneethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.968800000000016 | RDKit |
