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3,5-Dihydroxybenzyl Alcohol
CAS: 29654-55-5 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29654-55-5
Molecular Formula:
C7H8O3
Molecular Weight:
140.13799999999998 g/mol
Names and Synonyms:
3,5-Dihydroxybenzyl Alcohol
1,3-Benzenediol, 5-(hydroxymethyl)-
Benzyl alcohol, 3,5-dihydroxy-
5-(Hydroxymethyl)-1,3-benzenediol
3,5-Dihydroxybenzyl alcohol
5-(Hydroxymethyl)resorcinol
1,3-Dihydroxy-5-(hydroxymethyl)benzene
Identifiers:
SMILES:
OCc1cc(O)cc(O)c1
InChI:
InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
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 | 140.14 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=C(O)C=C(C1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NGYYFWGABVVEPL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 182 °C @ Solvent: Ethyl acetate, Acetone None | Legacy Database |
| cas-name | 3,5-Dihydroxybenzyl alcohol None | Legacy Database |
| LogP | 0.5900999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.13799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.69440000000001 | RDKit |
