Record Information |
---|
Version | 1.0 |
---|
Created at | 2023-06-27 16:11:18 UTC |
---|
Updated at | 2024-05-11 00:26:51 UTC |
---|
NP-MRD ID | NP0331697 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 2,4-Dimehoxybenzaldehyde |
---|
Description | 2,4-Dimethoxybenzaldehyde belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 2,4-Dimethoxybenzaldehyde (DMBA) is a reagent used to specifically quantify phlorotannins. 2,4-Dimethoxybenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3 |
---|
Synonyms | Value | Source |
---|
24-Dimethoxybenzaldehyde | ChEMBL |
|
---|
Chemical Formula | C9H10O3 |
---|
Average Mass | 166.1760 Da |
---|
Monoisotopic Mass | 166.06299 Da |
---|
IUPAC Name | 2,4-dimethoxybenzaldehyde |
---|
Traditional Name | 2,4-dimethoxybenzaldehyd |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC(OC)=C(C=O)C=C1 |
---|
InChI Identifier | InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3 |
---|
InChI Key | LWRSYTXEQUUTKW-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Not Available | Not Available | 2024-05-09 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Not Available | Not Available | 2024-05-09 | View Spectrum |
| Predicted Spectra |
---|
|
| Not Available | Chemical Shift Submissions |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated) | ztmnb@umsystem.edu | Sumner lab, University of Missouri | Zach Tretter | 2024-05-09 | View Spectrum |
| Species |
---|
Species of Origin | Not Available |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Methoxybenzenes |
---|
Direct Parent | Dimethoxybenzenes |
---|
Alternative Parents | |
---|
Substituents | - Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Benzaldehyde
- Benzoyl
- Phenol ether
- Phenoxy compound
- Aryl-aldehyde
- Alkyl aryl ether
- Ether
- Organooxygen compound
- Aldehyde
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|