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Molecule
4-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]-1-Butanone
CAS: 43076-61-5 · C14H19ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43076-61-5
- Molecular Formula
- C14H19ClO
- Molecular Mass
- 238.76 g/mol
Identifiers
CAS Registry Number
43076-61-5
SMILES
CC(C)(C)c1ccc(C(=O)CCCCl)cc1
InChI Key
RLKSQLJFGCDUOX-UHFFFAOYSA-N
InChI
InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3
Names and Synonyms
- 4-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]-1-Butanone Synonym
- 1-Butanone, 4-chloro-1-[4-(1,1-dimethylethyl)phenyl]- Synonym
- 4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone Synonym
- 4′-tert-Butyl-4-chlorobutyrophenone Synonym
- p-tert-Butyl-ω-chlorobutyrophenone Synonym
- 4-Chloro-4′-tert-butylbutyrophenone Synonym
- 1-(4-tert-Butylphenyl)-4-chloro-1-butanone Synonym
- Butyrophenone, 4′-tert-butyl-4-chloro- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.76 g/mol | CAS Common Chemistry |
| 238.75799999999995 g/mol | RDKit | |
| 238.758 g/mol | RDKit | |
| 238.755 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)(C)C)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RLKSQLJFGCDUOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.185800000000004 | RDKit |
| 4.1858 | RDKit | |
| 4.37 | chempirical lib | |
| Molar Refractivity | 69.42650000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 238.112442908 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.
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MW = 238.76 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19ClO.
