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2,4-D Isobutyl Ester
CAS: 1713-15-1 | C12H14Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1713-15-1
Molecular Formula:
C12H14Cl2O3
Molecular Mass:
277.15 g/mol
Names and Synonyms:
2,4-D Isobutyl Ester
Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-methylpropyl ester
Acetic acid, (2,4-dichlorophenoxy)-, isobutyl ester
Acetic acid, (2,4-dichlorophenoxy)-, 2-methylpropyl ester
Isobutyl 2,4-dichlorophenoxyacetate
2,4-Dichlorophenoxyacetic acid isobutyl ester
Isobutyl 2,4-D
2,4-D Isobutyl ester
NSC 409768
Identifiers:
SMILES:
CC(C)COC(=O)COc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3
Key Properties
Boiling Point
133-134 °C @ Press: 1 Torr
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 | 277.15 g/mol | CAS Common Chemistry |
| 277.147 g/mol | RDKit | |
| 276.03199966799997 g/mol | RDKit | |
| Boiling Point | 133-134 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)COC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H14Cl2O3/c1-8(2)6-17-12(15)7-16-11-4-3-9(13)5-10(11)14/h3-5,8H,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPSGZZSRFJXXBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-D Isobutyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.5714000000000024 | RDKit |
| Molar Refractivity | 67.75400000000003 | RDKit |
