Back to Search
Molecule
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
Identifiers
CAS Registry Number
484-66-2
SMILES
Cc1c(C)c(C)c(CO)c(C)c1C
InChI Key
CMBCAWNOBIGGTE-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-7-8(2)10(4)12(6-13)11(5)9(7)3/h13H,6H2,1-5H3
Names and Synonyms
- 2,3,4,5,6-Pentamethylbenzenemethanol Synonym
- Benzenemethanol, 2,3,4,5,6-pentamethyl- Synonym
- Benzyl alcohol, 2,3,4,5,6-pentamethyl- Synonym
- 2,3,4,5,6-Pentamethylbenzenemethanol Synonym
- 2,3,4,5,6-Pentamethylbenzyl alcohol Synonym
- (Pentamethylphenyl)methanol Synonym
- Pentamethylbenzyl alcohol Synonym
- Pentamethylbenzenemethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.275 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 |
| 2.721 | RDKit | |
| Molar Refractivity | 56.04980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
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 = 178.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
