Back to Search
1,2-Benzenedimethanol
CAS: 612-14-6 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-14-6
Molecular Formula:
C8H10O2
Molecular Mass:
138.17 g/mol
Names and Synonyms:
1,2-Benzenedimethanol
1,2-Benzenedimethanol
o-Xylene-α,α′-diol
Phthalyl alcohol
o-Xylylene glycol
1,2-Bis(hydroxymethyl)benzene
o-Benzenedimethanol
o-Bis(hydroxymethyl)benzene
1,2-Di(hydroxymethyl)benzene
o-Xylylenediol
α,α′-Dihydroxy-o-xylene
o-Hydroxymethylbenzyl alcohol
o-Xylene glycol
(2-Hydroxymethylphenyl)methanol
NSC 403013
2-(Hydroxymethyl)benzyl alcohol
1,2-Phenylenedimethanol
Identifiers:
SMILES:
OCc1ccccc1CO
InChI:
InChI=1S/C8H10O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2
Key Properties
Boiling Point
140 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
166 °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 | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| 138.06807956 g/mol | RDKit | |
| Boiling Point | 140 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=CC1CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XMUZQOKACOLCSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166 °C | CAS Common Chemistry |
| Name | 1,2-Benzenedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.6712 | RDKit |
| Molar Refractivity | 38.287600000000005 | RDKit |
