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Molecule
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
Identifiers
CAS Registry Number
612-14-6
SMILES
OCc1ccccc1CO
InChI Key
XMUZQOKACOLCSS-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4,9-10H,5-6H2
Names and Synonyms
- 1,2-Benzenedimethanol Systematic Name
- 1,2-Benzenedimethanol Synonym
- o-Xylene-α,α′-diol Synonym
- Phthalyl alcohol Synonym
- o-Xylylene glycol Synonym
- 1,2-Bis(hydroxymethyl)benzene Synonym
- o-Benzenedimethanol Synonym
- o-Bis(hydroxymethyl)benzene Synonym
- 1,2-Di(hydroxymethyl)benzene Synonym
- o-Xylylenediol Synonym
- α,α′-Dihydroxy-o-xylene Synonym
- o-Hydroxymethylbenzyl alcohol Synonym
- o-Xylene glycol Synonym
- (2-Hydroxymethylphenyl)methanol Synonym
- NSC 403013 Synonym
- 2-(Hydroxymethyl)benzyl alcohol Synonym
- 1,2-Phenylenedimethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.166 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.06807956 g/mol | RDKit |
| Boiling Point | 140 °C @ 0.8 Torr | CAS Common Chemistry |
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
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MW = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2.
