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Molecule
2-Propylphenol
CAS: 644-35-9 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 644-35-9
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
644-35-9
SMILES
CCCc1ccccc1O
InChI Key
LCHYEKKJCUJAKN-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
Names and Synonyms
- 2-Propylphenol Systematic Name
- Phenol, 2-propyl- Synonym
- Phenol, o-propyl- Synonym
- 2-Propylphenol Synonym
- o-Propylphenol Synonym
- 2-n-Propylphenol Synonym
- o-n-Propylphenol Synonym
- NSC 65646 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.19399999999996 g/mol | RDKit | |
| 136.194 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.000 g/cm3 @ 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 |
| 2.3447 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 42.10180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 136.088815004 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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Quick conversion
MW = 136.19 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
