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Molecule
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
Identifiers
CAS Registry Number
587-03-1
SMILES
Cc1cccc(CO)c1
InChI Key
JJCKHVUTVOPLBV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3
Names and Synonyms
- 3-Methylbenzyl Alcohol Systematic Name
- Benzenemethanol, 3-methyl- Synonym
- Benzyl alcohol, m-methyl- Synonym
- 3-Methylbenzenemethanol Synonym
- m-Methylbenzyl alcohol Synonym
- 3-Methylbenzyl alcohol Synonym
- m-Tolylmethanol Synonym
- m-Tolualcohol Synonym
- NSC 9397 Synonym
- (3-Methylphenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999999 g/mol | RDKit | |
| 122.167 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 |
| 1.4873 | RDKit | |
| Molar Refractivity | 37.101800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 122.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
