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1,4-Benzenedimethanol
CAS: 589-29-7 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-29-7
Molecular Formula:
C8H10O2
Molecular Weight:
138.166 g/mol
Names and Synonyms:
1,4-Benzenedimethanol
[4-(Hydroxymethyl)phenyl]methanol
1,4-Phenylenedimethanol
p-Xylene dimethanol
4-(Hydroxymethyl)benzyl alcohol
1,4-Di(hydroxymethyl)benzene
NSC 5097
4-(Hydroxymethyl)benzenemethanol
α,α′-Dihydroxy-p-xylene
p-Bis(hydroxymethyl)benzene
p-(Hydroxymethyl)benzyl alcohol
α,α′-p-Xylenediol
p-Xylene glycol
p-Benzenedimethanol
1,4-Xylylene glycol
1,4-Dimethylolbenzene
1,4-Bis(hydroxymethyl)benzene
p-Xylylene glycol
p-Xylylene-α,α′-diol
p-Xylylenediol
Terephthalyl alcohol
p-Xylene-α,α′-diol
1,4-Benzenedimethanol
Identifiers:
SMILES:
OCc1ccc(CO)cc1
InChI:
InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/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-boiling-point | 118.0-119.4 °C None | Legacy Database |
| cas-canonical-smile | OCC1=CC=C(C=C1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BWVAOONFBYYRHY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 117.5 °C None | Legacy Database |
| cas-name | 1,4-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 |
