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Methyl 4-(4-Chloro-1-Oxobutyl)-Α,Α-Dimethylbenzeneacetate
CAS: 154477-54-0 | C15H19ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154477-54-0
Molecular Formula:
C15H19ClO3
Molecular Mass:
282.77 g/mol
Names and Synonyms:
Methyl 4-(4-Chloro-1-Oxobutyl)-Α,Α-Dimethylbenzeneacetate
Benzeneacetic acid, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl-, methyl ester
Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate
2-[4-(4-Chlorobutyryl)phenyl]-2-methylpropionic acid methyl ester
Methyl 2-[4-(4-chlorobutyryl)phenyl]-2-methylpropanoate
Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylphenylacetate
(4-(4-Chloro-1-oxobutyl)phenyl)-α,α-dimethylacetic acid methyl ester
Identifiers:
SMILES:
COC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChI:
InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 282.77 g/mol | CAS Common Chemistry |
| 282.76699999999994 g/mol | RDKit | |
| 282.10227214800005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(C1=CC=C(C=C1)C(=O)CCCCl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULWORPZJUIFPIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 3.3389000000000024 | RDKit |
| Molar Refractivity | 75.76850000000005 | RDKit |
