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Molecule
Iht-Pi 185
CAS: 68400-54-4 · C14H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68400-54-4
- Molecular Formula
- C14H20O2
- Molecular Mass
- 220.31 g/mol
Identifiers
CAS Registry Number
68400-54-4
SMILES
CC(C)(O)C(=O)c1ccc(C(C)(C)C)cc1
InChI Key
JHXJMPVUVKIGKC-UHFFFAOYSA-N
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
Names and Synonyms
- Iht-Pi 185 Common Name
- 1-Propanone, 1-[4-(1,1-dimethylethyl)phenyl]-2-hydroxy-2-methyl- Synonym
- 1-[4-(1,1-Dimethylethyl)phenyl]-2-hydroxy-2-methyl-1-propanone Synonym
- Darocur 1020 Synonym
- IHT-PI 185 Synonym
- Chivacure 2173 Synonym
- 2-Hydroxy-2-methyl-1-(4-tert-butylphenyl)-1-propanone Synonym
- 2-Hydroxy-2-methyl-1-(4-tert-butyl)phenylpropanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.31 g/mol | CAS Common Chemistry |
| 220.31199999999998 g/mol | RDKit | |
| 220.312 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 |
| 2.9377 | RDKit | |
| Molar Refractivity | 65.77030000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 220.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 220.31 g/mol. Edit any field — others recompute live.
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