Back to Search
Molecule
3-Methylbenzeneethanol
CAS: 1875-89-4 · C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1875-89-4
- Molecular Formula
- C9H12O
- Molecular Mass
- 136.19 g/mol
Identifiers
CAS Registry Number
1875-89-4
SMILES
Cc1cccc(CCO)c1
InChI Key
KWHVBVJDKLSOTB-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3
Names and Synonyms
- 3-Methylbenzeneethanol Systematic Name
- Benzeneethanol, 3-methyl- Synonym
- Phenethyl alcohol, m-methyl- Synonym
- 3-Methylbenzeneethanol Synonym
- 3-Methylphenethyl alcohol Synonym
- 2-(3-Methylphenyl)ethanol Synonym
- 2-(m-Tolyl)ethanol Synonym
- 2-(3-Methylphenyl)-1-ethanol Synonym
- 2-(m-Tolyl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.19400000000002 g/mol | RDKit | |
| 136.194 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.001 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCCC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7,10H,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KWHVBVJDKLSOTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylbenzeneethanol | 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 | 1.52982 | RDKit |
| 1.5298 | RDKit | |
| Molar Refractivity | 41.968800000000016 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 |
| Boiling Point | 112-113 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
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.
