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Molecule
Anisyl Acetate
CAS: 104-21-2 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-21-2
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
104-21-2
SMILES
COc1ccc(COC(C)=O)cc1
InChI Key
HFNGYHHRRMSKEU-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
Names and Synonyms
- Anisyl Acetate Common Name
- Benzenemethanol, 4-methoxy-, 1-acetate Synonym
- Benzyl alcohol, p-methoxy-, acetate Synonym
- Benzenemethanol, 4-methoxy-, acetate Synonym
- p-Anisyl alcohol, acetate Synonym
- Cassie ketone Synonym
- p-Methoxybenzyl acetate Synonym
- p-Methoxybenzyl alcohol acetate Synonym
- 4-Methoxybenzyl acetate Synonym
- 4-Methoxybenzenemethanol acetate Synonym
- NSC 46102 Synonym
- 4-Anisyl acetate Synonym
- 1-Methoxy-4-acetoxymethylbenzene Synonym
- (4-Methoxyphenyl)methyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anisyl_acetate | CAS Common Chemistry |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1=CC=C(OC)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFNGYHHRRMSKEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 4-Methoxybenzyl acetate | CAS Common Chemistry |
| Anisyl acetate | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.7583 | RDKit |
| 1.66 | chempirical lib | |
| Molar Refractivity | 48.46400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
