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Anisyl Acetate
CAS: 104-21-2 | C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-21-2
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Anisyl Acetate
Benzenemethanol, 4-methoxy-, 1-acetate
Benzyl alcohol, p-methoxy-, acetate
Benzenemethanol, 4-methoxy-, acetate
p-Anisyl alcohol, acetate
Cassie ketone
p-Methoxybenzyl acetate
p-Methoxybenzyl alcohol acetate
4-Methoxybenzyl acetate
4-Methoxybenzenemethanol acetate
NSC 46102
4-Anisyl acetate
1-Methoxy-4-acetoxymethylbenzene
(4-Methoxyphenyl)methyl acetate
Identifiers:
SMILES:
COc1ccc(COC(C)=O)cc1
InChI:
InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Melting Point
84 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 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 |
| Molar Refractivity | 48.46400000000003 | RDKit |
