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5,6-Dimethylxanthenone-4-Acetic Acid
CAS: 117570-53-3 | C17H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117570-53-3
Molecular Formula:
C17H14O4
Molecular Mass:
282.30 g/mol
Names and Synonyms:
5,6-Dimethylxanthenone-4-Acetic Acid
9H-Xanthene-4-acetic acid, 5,6-dimethyl-9-oxo-
5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid
5,6-Dimethylxanthenone-4-acetic acid
NSC 640488
DMXAA
AS 1404
5,6-Dimethyl-9-oxo-9H-xanthen-4-ylacetic acid
Vadimezan
ASA 404
2-(5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
D5817
2-(5,6-Dimethyl-9-oxoxanthen-4-yl)acetic acid
Identifiers:
SMILES:
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C
InChI:
InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
Key Properties
Melting Point
259-261 °C
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 | 282.30 g/mol | CAS Common Chemistry |
| 282.295 g/mol | RDKit | |
| 282.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C2C(=O)C3=CC=C(C(=C3OC21)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=XGOYIMQSIKSOBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 259-261 °C | CAS Common Chemistry |
| Name | 5,6-Dimethylxanthenone-4-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.51 Ų | RDKit |
| LogP | 3.1901400000000013 | RDKit |
| Molar Refractivity | 80.80380000000002 | RDKit |
