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Sesamol
CAS: 533-31-3 | C7H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
533-31-3
Molecular Formula:
C7H6O3
Molecular Weight:
138.12199999999999 g/mol
Names and Synonyms:
Sesamol
1,3-Benzodioxol-5-ol
Phenol, 3,4-(methylenedioxy)-
Sesamol
5-Hydroxy-1,3-benzodioxole
3,4-(Methylenedioxy)phenol
4-Hydroxy-1,2-methylenedioxybenzene
NSC 59256
1,3-Dioxaindan-5-ol
2H-1,3-Benzodioxol-5-ol
Identifiers:
SMILES:
Oc1ccc2c(c1)OCO2
InChI:
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.12199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.031694052 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 | 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 | 38.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1208999999999998 | RDKit |
| molecular_mass | 138.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sesamol None | Legacy Database |
| cas-boiling-point | 135-140 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | OC1=CC=C2OCOC2=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 65.8 °C None | Legacy Database |
| cas-name | Sesamol None | Legacy Database |
| wikipedia-name | Sesamol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.2298 | RDKit |
