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m-Xylylene glycol
CAS: 626-18-6 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-18-6
Molecular Formula:
C8H10O2
Molecular Weight:
138.166 g/mol
Names and Synonyms:
m-Xylylene glycol
m-Benzenedimethanol
1,3-Benzenedimethanol
1,3-Benzenedimethanol
m-Xylene-α,α′-diol
Isophthalyl alcohol
1,3-Bis(hydroxymethyl)benzene
m-(Hydroxymethyl)phenylmethanol
m-Bis(hydroxymethyl)benzene
2,6-Bis(hydroxymethyl)benzene
m-Xylylenediol
(3-Hydroxymethylphenyl)methanol
1,3-Di(hydroxymethyl)benzene
1,3-Phenylenedimethanol
Identifiers:
SMILES:
OCc1cccc(CO)c1
InChI:
InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.17 g/mol | Legacy Database |
| cas-canonical-smile | OCC1=CC=CC(=C1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YWMLORGQOFONNT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 57 °C None | Legacy Database |
| cas-name | 1,3-Benzenedimethanol None | Legacy Database |
| LogP | 0.6712 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.166 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.287600000000005 | RDKit |
