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2-Propylphenol
CAS: 644-35-9 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
644-35-9
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
2-Propylphenol
Phenol, 2-propyl-
Phenol, o-propyl-
2-Propylphenol
o-Propylphenol
2-n-Propylphenol
o-n-Propylphenol
NSC 65646
Identifiers:
SMILES:
CCCc1ccccc1O
InChI:
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
7 °C
CAS Common Chemistry
Density
1.00 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 | 1.00 g/cm³ | CAS Common Chemistry |
| 1.000 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LCHYEKKJCUJAKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | 2-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 | 2.344700000000001 | RDKit |
| Molar Refractivity | 42.10180000000002 | RDKit |
