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Molecule
Ethyl 4-Methoxybenzoate
CAS: 94-30-4 · C10H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-30-4
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
94-30-4
SMILES
CCOC(=O)c1ccc(OC)cc1
InChI Key
FHUODBDRWMIBQP-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
Names and Synonyms
- Ethyl 4-Methoxybenzoate Synonym
- Benzoic acid, 4-methoxy-, ethyl ester Synonym
- p-Anisic acid, ethyl ester Synonym
- Ethyl p-methoxybenzoate Synonym
- Ethyl p-anisate Synonym
- Ethyl 4-methoxybenzoate Synonym
- Ethyl anisate Synonym
- Ethyl p-anisoate Synonym
- 4-Methoxybenzoic acid ethyl ester Synonym
- NSC 4160 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.106 g/cm3 @ 16.5 °C | CAS Common Chemistry | |
| Boiling Point | 269.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FHUODBDRWMIBQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.5 °C | CAS Common Chemistry |
| Name | Ethyl 4-methoxybenzoate | 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 | 1.8719 | RDKit |
| Molar Refractivity | 48.95050000000003 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 180.20 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
