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4-Propylphenol
CAS: 645-56-7 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
645-56-7
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
4-Propylphenol
Phenol, 4-propyl-
Phenol, p-propyl-
4-Propylphenol
p-Propylphenol
4-n-Propylphenol
p-Hydroxypropylbenzene
Dihydrochavicol
p-n-Propylphenol
p-Hydroxy-n-propylbenzene
NSC 65647
Hydrochavicol
Identifiers:
SMILES:
CCCc1ccc(O)cc1
InChI:
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
Key Properties
Boiling Point
232.6 °C
CAS Common Chemistry
Melting Point
22 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 136.19 g/mol | CAS Common Chemistry |
| 136.19399999999996 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.009 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 232.6 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLSLBUSXWBJMEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | 4-Propylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3447000000000005 | RDKit |
| Molar Refractivity | 42.10180000000002 | RDKit |
