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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 Mass:
136.19 g/mol
Names and Synonyms:
4-Methylbenzeneethanol
Benzeneethanol, 4-methyl-
Phenethyl alcohol, p-methyl-
4-Methylbenzeneethanol
4-Methylphenethyl alcohol
2-(p-Methylphenyl)ethanol
2-(4-Methylphenyl)ethanol
p-Methylphenethyl alcohol
2-p-Tolylethanol
p-Methylphenylethyl alcohol
p-(2-Hydroxyethyl)toluene
4-Methyl-1-(2-hydroxyethyl)benzene
NSC 5295
NSC 54360
4-Methylphenethanol
2-(4-Methylphenyl)-1-ethanol
2-(p-Tolyl)ethan-1-ol
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
Key Properties
Boiling Point
244.5 °C
CAS Common Chemistry
Density
1.00 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 | 136.19 g/mol | CAS Common Chemistry |
| 136.19400000000002 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0008 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 244.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,10H,6-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DAVFJRVIVZOKKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methylbenzeneethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.52982 | RDKit |
| Molar Refractivity | 41.968800000000016 | RDKit |
