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Molecule
Sesamol
CAS: 533-31-3 · C7H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-31-3
- Molecular Formula
- C7H6O3
- Molecular Mass
- 138.12 g/mol
Identifiers
CAS Registry Number
533-31-3
SMILES
Oc1ccc2c(c1)OCO2
InChI Key
LUSZGTFNYDARNI-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2
Names and Synonyms
- Sesamol Synonym
- 1,3-Benzodioxol-5-ol Synonym
- Phenol, 3,4-(methylenedioxy)- Synonym
- Sesamol Synonym
- 5-Hydroxy-1,3-benzodioxole Synonym
- 3,4-(Methylenedioxy)phenol Synonym
- 4-Hydroxy-1,2-methylenedioxybenzene Synonym
- NSC 59256 Synonym
- 1,3-Dioxaindan-5-ol Synonym
- 2H-1,3-Benzodioxol-5-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.12 g/mol | CAS Common Chemistry |
| 138.12199999999999 g/mol | RDKit | |
| 138.122 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sesamol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LUSZGTFNYDARNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65.8 °C | CAS Common Chemistry |
| Name | Sesamol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.1208999999999998 | RDKit |
| 1.1209 | RDKit | |
| Molar Refractivity | 34.2298 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 138.031694052 g/mol | RDKit |
| Boiling Point | 135-140 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 138.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O3.
