Back to Search
Molecule
2,6-Bis(Hydroxymethyl)-P-Cresol
CAS: 91-04-3 · C9H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91-04-3
- Molecular Formula
- C9H12O3
- Molecular Mass
- 168.19 g/mol
Identifiers
CAS Registry Number
91-04-3
SMILES
Cc1cc(CO)c(O)c(CO)c1
InChI Key
KUMMBDBTERQYCG-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
Names and Synonyms
- 2,6-Bis(Hydroxymethyl)-P-Cresol Synonym
- 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- Synonym
- α1,α3-Mesitylenediol, 2-hydroxy- Synonym
- 2-Hydroxy-5-methyl-1,3-benzenedimethanol Synonym
- 2,6-Dimethylol-4-methylphenol Synonym
- 2,6-Bis(hydroxymethyl)-p-cresol Synonym
- 2,6-Dimethylol-p-cresol Synonym
- α1,α3,2-Trihydroxymesitylene Synonym
- 2,6-Bis(hydroxymethyl)-4-methylphenol Synonym
- 2,6-Di(hydroxymethyl)-p-cresol Synonym
- NSC 15838 Synonym
- DML-PC Synonym
- 4-Methyl-2,6-bis(hydroxymethyl)phenol Synonym
- 26DMPC Synonym
- AV Lite 26DMPC Synonym
- (2-Hydroxy-5-methyl-1,3-phenylene)dimethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.19 g/mol | CAS Common Chemistry |
| 168.19199999999998 g/mol | RDKit | |
| 168.192 g/mol | RDKit | |
| Canonical SMILES | OC=1C(=CC(=CC1CO)C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUMMBDBTERQYCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | 2,6-Bis(hydroxymethyl)-p-cresol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.69 Ų | RDKit |
| LogP | 0.6852199999999999 | RDKit |
| 0.6852 | RDKit | |
| Molar Refractivity | 44.68940000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 168.078644244 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 = 168.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12O3.
