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4-Methylbenzyl Alcohol
CAS: 589-18-4 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-18-4
Molecular Formula:
C8H10O
Molecular Mass:
122.17 g/mol
Names and Synonyms:
4-Methylbenzyl Alcohol
Benzenemethanol, 4-methyl-
Benzyl alcohol, p-methyl-
4-Methylbenzenemethanol
p-Tolylcarbinol
p-Methylbenzyl alcohol
4-Methylbenzyl alcohol
4-(Hydroxymethyl)toluene
p-Toluyl alcohol
p-Tolualcohol
(4-Methylphenyl)methanol
p-Toluic alcohol
(4-Tolyl)methanol
p-Tolylmethanol
NSC 3992
Identifiers:
SMILES:
Cc1ccc(CO)cc1
InChI:
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Key Properties
Boiling Point
217 °C
CAS Common Chemistry
Melting Point
61.5 °C
CAS Common Chemistry
Density
1.02 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 | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999999 g/mol | RDKit | |
| 122.07316494 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0194 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 217 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KMTDMTZBNYGUNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 4-Methylbenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.48732 | RDKit |
| Molar Refractivity | 37.101800000000004 | RDKit |
