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Molecule
2-Isopropoxyphenol
CAS: 4812-20-8 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4812-20-8
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
4812-20-8
SMILES
CC(C)Oc1ccccc1O
InChI Key
ZNCUUYCDKVNVJH-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3
Names and Synonyms
- 2-Isopropoxyphenol Synonym
- Phenol, 2-(1-methylethoxy)- Synonym
- Phenol, o-isopropoxy- Synonym
- 2-(1-Methylethoxy)phenol Synonym
- o-Isopropoxyphenol Synonym
- 2-Isopropoxyphenol Synonym
- Catechol monoisopropyl ether Synonym
- 2-Isopropyloxyphenol Synonym
- 1-Hydroxy-2-isopropoxybenzene Synonym
- ortho-Isopropoxyphenol Synonym
- 2-IPP Synonym
- 2-(Propan-2-yloxy)phenol Synonym
- 2-(2-Propoxy)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.193 g/mol | RDKit | |
| Boiling Point | 100-102 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=CC=CC1OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNCUUYCDKVNVJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isopropoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.1794000000000007 | RDKit |
| 2.1794 | RDKit | |
| Molar Refractivity | 43.870800000000024 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 152.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
