Back to Search
Ethyl 4-(4-Chloro-1-Oxobutyl)-Α,Α-Dimethylbenzeneacetate
CAS: 76811-97-7 | C16H21ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76811-97-7
Molecular Formula:
C16H21ClO3
Molecular Mass:
296.79 g/mol
Names and Synonyms:
Ethyl 4-(4-Chloro-1-Oxobutyl)-Α,Α-Dimethylbenzeneacetate
Benzeneacetic acid, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl-, ethyl ester
Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate
Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylphenylacetate
Identifiers:
SMILES:
CCOC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChI:
InChI=1S/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3
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 | 296.79 g/mol | CAS Common Chemistry |
| 296.794 g/mol | RDKit | |
| 296.11792221200005 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C(C1=CC=C(C=C1)C(=O)CCCCl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQQITLVKOMJPDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 3.7290000000000028 | RDKit |
| Molar Refractivity | 80.38550000000005 | RDKit |
