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Molecule
2,4-D Isobutyl Ester
CAS: 1713-15-1 · C12H14Cl2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1713-15-1
- Molecular Formula
- C12H14Cl2O3
- Molecular Mass
- 277.15 g/mol
Identifiers
CAS Registry Number
1713-15-1
SMILES
CC(C)COC(=O)COc1ccc(Cl)cc1Cl
InChI Key
GPSGZZSRFJXXBA-UHFFFAOYSA-N
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
Names and Synonyms
- 2,4-D Isobutyl Ester Systematic Name
- Acetic acid, 2-(2,4-dichlorophenoxy)-, 2-methylpropyl ester Synonym
- Acetic acid, (2,4-dichlorophenoxy)-, isobutyl ester Synonym
- Acetic acid, (2,4-dichlorophenoxy)-, 2-methylpropyl ester Synonym
- Isobutyl 2,4-dichlorophenoxyacetate Synonym
- 2,4-Dichlorophenoxyacetic acid isobutyl ester Synonym
- Isobutyl 2,4-D Synonym
- 2,4-D Isobutyl ester Synonym
- NSC 409768 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.15 g/mol | CAS Common Chemistry |
| 277.147 g/mol | RDKit | |
| 277.141 g/mol | chempirical lib | |
| 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 |
| 3.5714 | RDKit | |
| 3.57 | chempirical lib | |
| Molar Refractivity | 67.75400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 276.03199966799997 g/mol | RDKit |
| Boiling Point | 133-134 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 277.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14Cl2O3.
