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Molecule
Isovanillin
CAS: 621-59-0 · C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 621-59-0
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
621-59-0
SMILES
COc1ccc(C=O)cc1O
InChI Key
JVTZFYYHCGSXJV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
Names and Synonyms
- Isovanillin Synonym
- Benzaldehyde, 3-hydroxy-4-methoxy- Synonym
- p-Anisaldehyde, 3-hydroxy- Synonym
- Isovanillin Synonym
- 3-Hydroxy-4-methoxybenzaldehyde Synonym
- 5-Formylguaiacol Synonym
- 3-Hydroxy-p-anisaldehyde Synonym
- Isovanillic aldehyde Synonym
- 4-Methoxy-3-hydroxybenzaldehyde Synonym
- 3-Hydroxy-4-anisaldehyde Synonym
- 5-Formyl-2-methoxyphenol Synonym
- 2-Methoxy-5-formylphenol Synonym
- NSC 82996 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 | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isovanillin | CAS Common Chemistry |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(OC)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JVTZFYYHCGSXJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | Isovanillin | 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
9
8
7
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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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Quick conversion
MW = 152.15 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
