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Iht-Pi 185
CAS: 68400-54-4 | C14H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68400-54-4
Molecular Formula:
C14H20O2
Molecular Mass:
220.31 g/mol
Names and Synonyms:
Iht-Pi 185
1-Propanone, 1-[4-(1,1-dimethylethyl)phenyl]-2-hydroxy-2-methyl-
1-[4-(1,1-Dimethylethyl)phenyl]-2-hydroxy-2-methyl-1-propanone
Darocur 1020
IHT-PI 185
Chivacure 2173
2-Hydroxy-2-methyl-1-(4-tert-butylphenyl)-1-propanone
2-Hydroxy-2-methyl-1-(4-tert-butyl)phenylpropanone
Identifiers:
SMILES:
CC(C)(O)C(=O)c1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C14H20O2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4,5)16/h6-9,16H,1-5H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 |
|---|
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 | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999998 g/mol | RDKit | |
| 220.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)(C)C)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4,5)16/h6-9,16H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHXJMPVUVKIGKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | IHT-PI 185 | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.9377000000000013 | RDKit |
| Molar Refractivity | 65.77030000000005 | RDKit |
