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Molecule
2,4,5-Trimethoxybenzaldehyde
CAS: 4460-86-0 · C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4460-86-0
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
4460-86-0
SMILES
COc1cc(OC)c(OC)cc1C=O
InChI Key
IAJBQAYHSQIQRE-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
Names and Synonyms
- 2,4,5-Trimethoxybenzaldehyde Systematic Name
- Benzaldehyde, 2,4,5-trimethoxy- Synonym
- 2,4,5-Trimethoxybenzaldehyde Synonym
- Asaronaldehyde Synonym
- Asaraldehyde Synonym
- 3,4,6-Trimethoxybenzaldehyde Synonym
- Gazarin Synonym
- Asarylaldehyde Synonym
- NSC 89299 Synonym
- 2,4,5-Trimethoxylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.093 g/cm3 @ 16.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=CC1=CC(OC)=C(OC)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IAJBQAYHSQIQRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 2,4,5-Trimethoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.5249 | RDKit |
| Molar Refractivity | 51.48550000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 g/mol | RDKit |
| Boiling Point | 143 °C @ 6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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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Quick conversion
MW = 196.20 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
