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Molecule
Benzenemethanol, 4-Methyl-, 1-Acetate
CAS: 2216-45-7 · C10H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2216-45-7
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
2216-45-7
SMILES
CC(=O)OCc1ccc(C)cc1
InChI Key
WDCUPFMSLUIQBH-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3
Names and Synonyms
- Benzenemethanol, 4-Methyl-, 1-Acetate Systematic Name
- Benzenemethanol, 4-methyl-, 1-acetate Synonym
- Benzyl alcohol, p-methyl-, acetate Synonym
- Benzenemethanol, 4-methyl-, acetate Synonym
- p-Methylbenzyl acetate Synonym
- p-Tolubenzyl acetate Synonym
- p-Xylyl acetate Synonym
- 4-Methylbenzyl acetate Synonym
- p-Acetoxymethyltoluene Synonym
- NSC 7001 Synonym
- (4-Methylphenyl)methyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| Boiling Point | 227-230 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WDCUPFMSLUIQBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40 °C | CAS Common Chemistry |
| Name | Benzenemethanol, 4-methyl-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0581199999999997 | RDKit |
| 2.0581 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 46.64900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
