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4-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]-1-Butanone
CAS: 43076-61-5 | C14H19ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43076-61-5
Molecular Formula:
C14H19ClO
Molecular Mass:
238.76 g/mol
Names and Synonyms:
4-Chloro-1-[4-(1,1-Dimethylethyl)Phenyl]-1-Butanone
1-Butanone, 4-chloro-1-[4-(1,1-dimethylethyl)phenyl]-
4-Chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone
4′-tert-Butyl-4-chlorobutyrophenone
p-tert-Butyl-ω-chlorobutyrophenone
4-Chloro-4′-tert-butylbutyrophenone
1-(4-tert-Butylphenyl)-4-chloro-1-butanone
Butyrophenone, 4′-tert-butyl-4-chloro-
Identifiers:
SMILES:
CC(C)(C)c1ccc(C(=O)CCCCl)cc1
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
Key Properties
Melting Point
47 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 | 238.76 g/mol | CAS Common Chemistry |
| 238.75799999999995 g/mol | RDKit | |
| 238.112442908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 69.42650000000005 | RDKit |
