Back to Search
Molecule
2-(2,4-Dimethylphenoxy)Acetic Acid
CAS: 13334-49-1 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13334-49-1
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
13334-49-1
SMILES
Cc1ccc(OCC(=O)O)c(C)c1
InChI Key
XRTZHWXWLUGOAT-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
Names and Synonyms
- 2-(2,4-Dimethylphenoxy)Acetic Acid Synonym
- Acetic acid, 2-(2,4-dimethylphenoxy)- Synonym
- Acetic acid, (2,4-xylyloxy)- Synonym
- Acetic acid, (2,4-dimethylphenoxy)- Synonym
- 2-(2,4-Dimethylphenoxy)acetic acid Synonym
- (2,4-Dimethylphenoxy)acetic acid Synonym
- NSC 408598 Synonym
- [(2,4-Dimethylphenyl)oxy]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7-3-4-9(8(2)5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XRTZHWXWLUGOAT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.5 °C | CAS Common Chemistry |
| Name | 2-(2,4-Dimethylphenoxy)acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.76684 | RDKit |
| 1.7668 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 49.04680000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
