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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
Names and Synonyms:
Butyl (2,4-Dichlorophenoxy)Acetate
Acetic acid, 2-(2,4-dichlorophenoxy)-, butyl ester
Acetic acid, (2,4-dichlorophenoxy)-, butyl ester
Butyl 2,4-D
Butyl (2,4-dichlorophenoxy)acetate
Esso Herbicide 10
Lironox
2,4-Dichlorophenoxyacetic acid butyl ester
Fernesta
Butyl dichlorophenoxyacetate
2,4-Dichlorophenoxyacetic acid n-butyl ester
2,4-DBE
Butapon
Hi-Ester 2,4-D
NSC 409767
Esteron 400BR
2,4-D Butylate
2,4-D Butyl ester
Identifiers:
SMILES:
CCCCOC(=O)COc1ccc(Cl)cc1Cl
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
Key Properties
Boiling Point
146-147 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
9 °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 | 277.15 g/mol | CAS Common Chemistry |
| 277.147 g/mol | RDKit | |
| 276.03199966799997 g/mol | RDKit | |
| Boiling Point | 146-147 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 67.82400000000004 | RDKit |
