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Molecule
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
Identifiers
CAS Registry Number
154477-54-0
SMILES
COC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChI Key
ULWORPZJUIFPIC-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl 4-(4-Chloro-1-Oxobutyl)-Α,Α-Dimethylbenzeneacetate Synonym
- Benzeneacetic acid, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl-, methyl ester Synonym
- Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate Synonym
- 2-[4-(4-Chlorobutyryl)phenyl]-2-methylpropionic acid methyl ester Synonym
- Methyl 2-[4-(4-chlorobutyryl)phenyl]-2-methylpropanoate Synonym
- Methyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylphenylacetate Synonym
- (4-(4-Chloro-1-oxobutyl)phenyl)-α,α-dimethylacetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.77 g/mol | CAS Common Chemistry |
| 282.76699999999994 g/mol | RDKit | |
| 282.767 g/mol | RDKit | |
| 282.764 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 3.3389000000000024 | RDKit |
| 3.3389 | RDKit | |
| Molar Refractivity | 75.76850000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 282.10227214800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 282.77 g/mol. Edit any field — others recompute live.
