Back to Search
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 Mass:
152.19 g/mol
Names and Synonyms:
4-Isopropylresorcinol
1,3-Benzenediol, 4-(1-methylethyl)-
Resorcinol, 4-isopropyl-
4-(1-Methylethyl)-1,3-benzenediol
4-Isopropyl-1,3-benzenediol
4-Isopropylresorcinol
2,4-Dihydroxy-1-isopropylbenzene
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
Key Properties
Boiling Point
114 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
105 °C
CAS Common Chemistry
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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999996 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Boiling Point | 114 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C(O)=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNFVQIGQENWZQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | 4-Isopropylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.221200000000001 | RDKit |
| Molar Refractivity | 43.86060000000003 | RDKit |
