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Molecule
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
Identifiers
CAS Registry Number
589-18-4
SMILES
Cc1ccc(CO)cc1
InChI Key
KMTDMTZBNYGUNX-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
Names and Synonyms
- 4-Methylbenzyl Alcohol Systematic Name
- Benzenemethanol, 4-methyl- Synonym
- Benzyl alcohol, p-methyl- Synonym
- 4-Methylbenzenemethanol Synonym
- p-Tolylcarbinol Synonym
- p-Methylbenzyl alcohol Synonym
- 4-Methylbenzyl alcohol Synonym
- 4-(Hydroxymethyl)toluene Synonym
- p-Toluyl alcohol Synonym
- p-Tolualcohol Synonym
- (4-Methylphenyl)methanol Synonym
- p-Toluic alcohol Synonym
- (4-Tolyl)methanol Synonym
- p-Tolylmethanol Synonym
- NSC 3992 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 | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0194 g/cm3 @ 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 |
| 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 122.17 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
