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Molecule
4-Propylresorcinol
CAS: 18979-60-7 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18979-60-7
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
18979-60-7
SMILES
CCCc1ccc(O)cc1O
InChI Key
DJDHQJFHXLBJNF-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)6-9(7)11/h4-6,10-11H,2-3H2,1H3
Names and Synonyms
- 4-Propylresorcinol Systematic Name
- 1,3-Benzenediol, 4-propyl- Synonym
- Resorcinol, 4-propyl- Synonym
- 4-Propyl-1,3-benzenediol Synonym
- 4-n-Propylresorcinol Synonym
- 6-Propylresorcinol Synonym
- 4-Propylresorcinol 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)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-2-3-7-4-5-8(10)6-9(7)11/h4-6,10-11H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJDHQJFHXLBJNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.5 °C | CAS Common Chemistry |
| Name | 4-Propylresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 2.0503000000000005 | RDKit |
| 2.0503 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 43.766600000000025 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 |
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
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.
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.
