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Molecule
Butyl (2,4-Dichlorophenoxy)Acetate
CAS: 94-80-4 · C12H14Cl2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94-80-4
- Molecular Formula
- C12H14Cl2O3
- Molecular Mass
- 277.15 g/mol
Identifiers
CAS Registry Number
94-80-4
SMILES
CCCCOC(=O)COc1ccc(Cl)cc1Cl
InChI Key
UQMRAFJOBWOFNS-UHFFFAOYSA-N
InChI
InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3
Names and Synonyms
- Butyl (2,4-Dichlorophenoxy)Acetate Synonym
- Acetic acid, 2-(2,4-dichlorophenoxy)-, butyl ester Synonym
- Acetic acid, (2,4-dichlorophenoxy)-, butyl ester Synonym
- Butyl 2,4-D Synonym
- Butyl (2,4-dichlorophenoxy)acetate Synonym
- Esso Herbicide 10 Synonym
- Lironox Synonym
- 2,4-Dichlorophenoxyacetic acid butyl ester Synonym
- Fernesta Synonym
- Butyl dichlorophenoxyacetate Synonym
- 2,4-Dichlorophenoxyacetic acid n-butyl ester Synonym
- 2,4-DBE Synonym
- Butapon Synonym
- Hi-Ester 2,4-D Synonym
- NSC 409767 Synonym
- Esteron 400BR Synonym
- 2,4-D Butylate Synonym
- 2,4-D Butyl ester 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(OCCCC)COC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQMRAFJOBWOFNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | Butyl (2,4-dichlorophenoxy)acetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.7155000000000022 | RDKit |
| 3.7155 | RDKit | |
| 3.57 | chempirical lib | |
| Molar Refractivity | 67.82400000000004 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 | 146-147 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
80
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40
20
0 ppm
| 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.
