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2,3,4,5,6-Pentamethylbenzenemethanol
CAS: 484-66-2 | C12H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
484-66-2
Molecular Formula:
C12H18O
Molecular Mass:
178.27 g/mol
Names and Synonyms:
2,3,4,5,6-Pentamethylbenzenemethanol
Benzenemethanol, 2,3,4,5,6-pentamethyl-
Benzyl alcohol, 2,3,4,5,6-pentamethyl-
2,3,4,5,6-Pentamethylbenzenemethanol
2,3,4,5,6-Pentamethylbenzyl alcohol
(Pentamethylphenyl)methanol
Pentamethylbenzyl alcohol
Pentamethylbenzenemethanol
Identifiers:
SMILES:
Cc1c(C)c(C)c(CO)c(C)c1C
InChI:
InChI=1S/C12H18O/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h13H,6H2,1-5H3
Key Properties
Melting Point
136-137 °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 | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Canonical SMILES | OCC=1C(=C(C(=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h13H,6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMBCAWNOBIGGTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | 2,3,4,5,6-Pentamethylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.721000000000001 | RDKit |
| Molar Refractivity | 56.04980000000003 | RDKit |
