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Molecule
4-Chromanol
CAS: 1481-93-2 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1481-93-2
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
1481-93-2
SMILES
OC1CCOc2ccccc21
InChI Key
MGSHXMOLUWTMGP-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2
Names and Synonyms
- 4-Chromanol Synonym
- 2H-1-Benzopyran-4-ol, 3,4-dihydro- Synonym
- 4-Chromanol Synonym
- 3,4-Dihydro-2H-1-benzopyran-4-ol Synonym
- 4-Hydroxychroman Synonym
- 4-Hydroxy-3,4-dihydro-2H-1-benzopyran Synonym
- 3,4-dihydro-2H-1-benzopyran-4-ol Synonym
- 3,4-Dihydro-2H-chromen-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.17699999999996 g/mol | RDKit | |
| 150.177 g/mol | RDKit | |
| Canonical SMILES | OC1C=2C=CC=CC2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MGSHXMOLUWTMGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 4-Chromanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.5025 | RDKit |
| 1.62 | chempirical lib | |
| Molar Refractivity | 41.513800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 150.06807956 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 = 150.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
