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Molecule
Methyl Anisate
CAS: 121-98-2 · C9H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-98-2
- Molecular Formula
- C9H10O3
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
121-98-2
SMILES
COC(=O)c1ccc(OC)cc1
InChI Key
DDIZAANNODHTRB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
Names and Synonyms
- Methyl Anisate Common Name
- Benzoic acid, 4-methoxy-, methyl ester Synonym
- p-Anisic acid, methyl ester Synonym
- Methyl p-methoxybenzoate Synonym
- Methyl p-anisate Synonym
- Methyl 4-methoxybenzoate Synonym
- p-Methoxybenzoic acid methyl ester Synonym
- 4-Methoxybenzoic acid methyl ester Synonym
- 4-(Methoxycarbonyl)anisole Synonym
- NSC 7324 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.176 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_anisate | CAS Common Chemistry |
| Boiling Point | 256 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDIZAANNODHTRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | Methyl 4-methoxybenzoate | CAS Common Chemistry |
| Methyl anisate | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.4818 | RDKit |
| Molar Refractivity | 44.33350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 166.06299418 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 = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O3.
