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Molecule
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 Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
623-05-2
SMILES
OCc1ccc(O)cc1
InChI Key
BVJSUAQZOZWCKN-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
Names and Synonyms
- Gastrodigenin Synonym
- Benzenemethanol, 4-hydroxy- Synonym
- Benzyl alcohol, p-hydroxy- Synonym
- 4-Hydroxybenzenemethanol Synonym
- p-Hydroxybenzyl alcohol Synonym
- 4-Methylolphenol Synonym
- 4-Hydroxybenzyl alcohol Synonym
- p-Methylolphenol Synonym
- 4-(Hydroxymethyl)phenol Synonym
- α-Hydroxy-p-cresol Synonym
- p-(Hydroxymethyl)phenol Synonym
- Gastrodigenin Synonym
- (4-Hydroxyphenyl)methanol Synonym
- p-Methoxytoluol Synonym
- NSC 227926 Synonym
- p-Hydroxybenzenemethanol Synonym
- p-2-Hydroxybenzyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999997 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gastrodigenin | CAS Common Chemistry |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BVJSUAQZOZWCKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzyl alcohol | CAS Common Chemistry |
| Gastrodigenin | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.8845000000000001 | RDKit |
| 0.8845 | RDKit | |
| Molar Refractivity | 34.029599999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 124.052429496 g/mol | RDKit |
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 = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
