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2,4,6-Trimethylbenzyl Alcohol
CAS: 4170-90-5 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4170-90-5
Molecular Formula:
C10H14O
Molecular Mass:
150.22 g/mol
Names and Synonyms:
2,4,6-Trimethylbenzyl Alcohol
Benzenemethanol, 2,4,6-trimethyl-
Benzyl alcohol, 2,4,6-trimethyl-
2,4,6-Trimethylbenzenemethanol
Mesitylcarbinol
2,4,6-Trimethylbenzyl alcohol
Mesitylmethanol
(2,4,6-Trimethylphenyl)methanol
Identifiers:
SMILES:
Cc1cc(C)c(CO)c(C)c1
InChI:
InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3
Key Properties
Boiling Point
140-141 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
88-89 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.221 g/mol | RDKit | |
| 150.104465068 g/mol | RDKit | |
| Boiling Point | 140-141 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC=1C(=CC(=CC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LODDFDHPSIYCTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 2,4,6-Trimethylbenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.1041600000000003 | RDKit |
| Molar Refractivity | 46.57580000000003 | RDKit |
