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Molecule
2-Isopropylphenol
CAS: 88-69-7 · C9H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-69-7
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
88-69-7
SMILES
CC(C)c1ccccc1O
InChI Key
CRBJBYGJVIBWIY-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
Names and Synonyms
- 2-Isopropylphenol Systematic Name
- Phenol, 2-(1-methylethyl)- Synonym
- Phenol, o-isopropyl- Synonym
- 2-(1-Methylethyl)phenol Synonym
- o-Isopropylphenol Synonym
- 2-Isopropylphenol Synonym
- o-Hydroxycumene Synonym
- o-Cumenol Synonym
- NSC 5103 Synonym
- 2-(Propan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | 2-Isopropylphenol | CAS Common Chemistry |
| Melting Point | 15.5 °C | CAS Common Chemistry |
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.19399999999996 g/mol | RDKit | |
| 136.194 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9929 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 213.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRBJBYGJVIBWIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.5156000000000014 | RDKit |
| 2.5156 | RDKit | |
| Molar Refractivity | 42.19580000000002 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 136.19 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O.
