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3-Methylbenzyl Alcohol
CAS: 587-03-1 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
587-03-1
Molecular Formula:
C8H10O
Molecular Mass:
122.17 g/mol
Names and Synonyms:
3-Methylbenzyl Alcohol
Benzenemethanol, 3-methyl-
Benzyl alcohol, m-methyl-
3-Methylbenzenemethanol
m-Methylbenzyl alcohol
3-Methylbenzyl alcohol
m-Tolylmethanol
m-Tolualcohol
NSC 9397
(3-Methylphenyl)methanol
Identifiers:
SMILES:
Cc1cccc(CO)c1
InChI:
InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
Key Properties
Boiling Point
215.5 °C
CAS Common Chemistry
Melting Point
<-20 °C
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 | |
| Boiling Point | 215.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJCKHVUTVOPLBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | 3-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 |
