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Molecule
4-Isopropylresorcinol
CAS: 23504-03-2 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23504-03-2
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
23504-03-2
SMILES
CC(C)c1ccc(O)cc1O
InChI Key
LNFVQIGQENWZQN-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-6(2)8-4-3-7(10)5-9(8)11/h3-6,10-11H,1-2H3
Names and Synonyms
- 4-Isopropylresorcinol Systematic Name
- 1,3-Benzenediol, 4-(1-methylethyl)- Synonym
- Resorcinol, 4-isopropyl- Synonym
- 4-(1-Methylethyl)-1,3-benzenediol Synonym
- 4-Isopropyl-1,3-benzenediol Synonym
- 4-Isopropylresorcinol Synonym
- 2,4-Dihydroxy-1-isopropylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999996 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| 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 |
| 2.2212 | RDKit | |
| Molar Refractivity | 43.86060000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 152.083729624 g/mol | RDKit |
| Boiling Point | 114 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
External Resources
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MW = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
