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Molecule
Ortho-Vanillin
CAS: 148-53-8 · C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 148-53-8
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
148-53-8
SMILES
COc1cccc(C=O)c1O
InChI Key
JJVNINGBHGBWJH-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3
Names and Synonyms
- Ortho-Vanillin Synonym
- Benzaldehyde, 2-hydroxy-3-methoxy- Synonym
- m-Anisaldehyde, 2-hydroxy- Synonym
- o-Vanillin Synonym
- 2-Hydroxy-3-methoxybenzaldehyde Synonym
- 6-Formylguaiacol Synonym
- 3-Methoxy-2-hydroxybenzaldehyde Synonym
- 3-Methoxysalicylaldehyde Synonym
- 6-Formyl-2-methoxyphenol Synonym
- 2-Hydroxy-m-anisaldehyde Synonym
- NC 005 Synonym
- 2-Vanillin Synonym
- NSC 2150 Synonym
- 2-Hydroxyl-3-methoxybenzaldehyde Synonym
- o-Vaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.149 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2065 g/cm3 @ 50.6 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ortho-Vanillin | CAS Common Chemistry |
| Boiling Point | 265.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(OC)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJVNINGBHGBWJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5 °C | CAS Common Chemistry |
| Name | o-Vanillin | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.2132999999999998 | RDKit |
| 1.2133 | RDKit | |
| Molar Refractivity | 40.046300000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 152.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 152.15 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
