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Gastrodigenin
CAS: 623-05-2 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-05-2
Molecular Formula:
C7H8O2
Molecular Weight:
124.13899999999997 g/mol
Names and Synonyms:
Gastrodigenin
Benzenemethanol, 4-hydroxy-
Benzyl alcohol, p-hydroxy-
4-Hydroxybenzenemethanol
p-Hydroxybenzyl alcohol
4-Methylolphenol
4-Hydroxybenzyl alcohol
p-Methylolphenol
4-(Hydroxymethyl)phenol
α-Hydroxy-p-cresol
p-(Hydroxymethyl)phenol
Gastrodigenin
(4-Hydroxyphenyl)methanol
p-Methoxytoluol
NSC 227926
p-Hydroxybenzenemethanol
p-2-Hydroxybenzyl alcohol
Identifiers:
SMILES:
OCc1ccc(O)cc1
InChI:
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
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 | 124.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Gastrodigenin None | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BVJSUAQZOZWCKN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 124.5 °C None | Legacy Database |
| cas-name | 4-Hydroxybenzyl alcohol None | Legacy Database |
| wikipedia-name | Gastrodigenin None | Legacy Database |
| cas-boiling-point | 252 °C None | Legacy Database |
| LogP | 0.8845000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.13899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.029599999999995 | RDKit |
