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4-Isopropylresorcinol
CAS: 23504-03-2 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23504-03-2
Molecular Formula:
C9H12O2
Molecular Weight:
152.19299999999996 g/mol
Names and Synonyms:
4-Isopropylresorcinol
2,4-Dihydroxy-1-isopropylbenzene
4-Isopropylresorcinol
4-Isopropyl-1,3-benzenediol
4-(1-Methylethyl)-1,3-benzenediol
Resorcinol, 4-isopropyl-
1,3-Benzenediol, 4-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)c1ccc(O)cc1O
InChI:
InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.19 g/mol | Legacy Database |
| cas-boiling-point | 114 °C @ Press: 0.2 Torr | Legacy Database | |
| cas-canonical-smile | OC1=CC=C(C(O)=C1)C(C)C | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LNFVQIGQENWZQN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 105 °C | Legacy Database | |
| cas-name | 4-Isopropylresorcinol | Legacy Database | |
| LogP | 2.221200000000001 | RDKit | |
| Molecular | Molecular Weight | 152.19299999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 40.46 Ų | RDKit |
| Molar | Molar Refractivity | 43.86060000000003 | RDKit |
