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4-Chromanol
CAS: 1481-93-2 | C9H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1481-93-2
Molecular Formula:
C9H10O2
Molecular Weight:
150.17699999999996 g/mol
Names and Synonyms:
4-Chromanol
2H-1-Benzopyran-4-ol, 3,4-dihydro-
4-Chromanol
3,4-Dihydro-2H-1-benzopyran-4-ol
4-Hydroxychroman
4-Hydroxy-3,4-dihydro-2H-1-benzopyran
3,4-dihydro-2H-1-benzopyran-4-ol
3,4-Dihydro-2H-chromen-4-ol
Identifiers:
SMILES:
OC1CCOc2ccccc21
InChI:
InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,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 | 150.18 g/mol | Legacy Database |
| cas-canonical-smile | OC1C=2C=CC=CC2OCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=MGSHXMOLUWTMGP-UHFFFAOYSA-N None | Legacy Database |
| LogP | 1.5025 | RDKit |
| cas-name | 4-Chromanol None | Legacy Database |
| cas-melting-point | 41-42 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.17699999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.06807956 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.513800000000025 | RDKit |
