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Molecule
2-(3-Methylphenoxy)Ethanol
CAS: 13605-19-1 · C9H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13605-19-1
- Molecular Formula
- C9H12O2
- Molecular Mass
- 152.19 g/mol
Identifiers
CAS Registry Number
13605-19-1
SMILES
Cc1cccc(OCCO)c1
InChI Key
FDBXUXVQIOQYIX-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3
Names and Synonyms
- 2-(3-Methylphenoxy)Ethanol Systematic Name
- Ethanol, 2-(3-methylphenoxy)- Synonym
- Ethanol, 2-(m-tolyloxy)- Synonym
- 2-(3-Methylphenoxy)ethanol Synonym
- m-Cresoxyethanol Synonym
- 2-(m-Tolyloxy)ethanol Synonym
- 2-(3-Tolyloxy)ethanol Synonym
- Ethylene glycol m-cresyl ether Synonym
- NSC 523916 Synonym
- 2-(3-Methylphenoxy)ethan-1-ol Synonym
- 2-Hydroxyethyl m-tolyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.19 g/mol | CAS Common Chemistry |
| 152.193 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1097 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCCOC1=CC=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FDBXUXVQIOQYIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(3-Methylphenoxy)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.3661199999999998 | RDKit |
| 1.3661 | RDKit | |
| Molar Refractivity | 43.75980000000002 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 |
| Boiling Point | 145-147 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O2.
