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Molecule
Ethyl 4-(4-Chloro-1-Oxobutyl)-Α,Α-Dimethylbenzeneacetate
CAS: 76811-97-7 · C16H21ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76811-97-7
- Molecular Formula
- C16H21ClO3
- Molecular Mass
- 296.79 g/mol
Identifiers
CAS Registry Number
76811-97-7
SMILES
CCOC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChI Key
NQQITLVKOMJPDY-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 4-(4-Chloro-1-Oxobutyl)-Α,Α-Dimethylbenzeneacetate Synonym
- Benzeneacetic acid, 4-(4-chloro-1-oxobutyl)-α,α-dimethyl-, ethyl ester Synonym
- Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylbenzeneacetate Synonym
- Ethyl 4-(4-chloro-1-oxobutyl)-α,α-dimethylphenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.79 g/mol | CAS Common Chemistry |
| 296.794 g/mol | RDKit | |
| 296.791 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 3.7290000000000028 | RDKit |
| 3.729 | RDKit | |
| Molar Refractivity | 80.38550000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 296.11792221200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 296.79 g/mol. Edit any field — others recompute live.
