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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
Names and Synonyms:
2,4,5-Trimethoxybenzaldehyde
Benzaldehyde, 2,4,5-trimethoxy-
2,4,5-Trimethoxybenzaldehyde
Asaronaldehyde
Asaraldehyde
3,4,6-Trimethoxybenzaldehyde
Gazarin
Asarylaldehyde
NSC 89299
2,4,5-Trimethoxylbenzaldehyde
Identifiers:
SMILES:
COc1cc(OC)c(OC)cc1C=O
InChI:
InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
Key Properties
Boiling Point
143 °C @ Press: 6 Torr
CAS Common Chemistry
Melting Point
114 °C
CAS Common Chemistry
Density
1.09 g/cm³
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 | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.093 g/cm3 @ Temp: 16.5 °C | CAS Common Chemistry | |
| Boiling Point | 143 °C @ Press: 6 Torr | 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 |
| LogP | 1.5249 | RDKit |
| Molar Refractivity | 51.48550000000002 | RDKit |
