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Molecule
Benzoic Acid, 3,4-Bis(2-Methoxyethoxy)-, Ethyl Ester
CAS: 183322-16-9 · C15H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 183322-16-9
- Molecular Formula
- C15H22O6
- Molecular Mass
- 298.34 g/mol
Identifiers
CAS Registry Number
183322-16-9
SMILES
CCOC(=O)c1ccc(OCCOC)c(OCCOC)c1
InChI Key
VGFZRAVMWXHEJB-UHFFFAOYSA-N
InChI
InChI=1S/C15H22O6/c1-4-19-15(16)12-5-6-13(20-9-7-17-2)14(11-12)21-10-8-18-3/h5-6,11H,4,7-10H2,1-3H3
Names and Synonyms
- Benzoic Acid, 3,4-Bis(2-Methoxyethoxy)-, Ethyl Ester Systematic Name
- Benzoic acid, 3,4-bis(2-methoxyethoxy)-, ethyl ester Synonym
- Ethyl 3,4-bis(2-methoxyethoxy)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.34 g/mol | CAS Common Chemistry |
| 298.3349999999999 g/mol | RDKit | |
| 298.335 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(OCCOC)C(OCCOC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O6/c1-4-19-15(16)12-5-6-13(20-9-7-17-2)14(11-12)21-10-8-18-3/h5-6,11H,4,7-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGFZRAVMWXHEJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55-58 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | Benzoic acid, 3,4-bis(2-methoxyethoxy)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.22000000000001 Ų | RDKit |
| 63.22 Ų | RDKit | |
| LogP | 1.9137 | RDKit |
| Molar Refractivity | 77.14050000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 298.141638424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 298.34 g/mol. Edit any field — others recompute live.
