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Molecule
Vanillin
CAS: 121-33-5 · C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-33-5
- Molecular Formula
- C8H8O3
- Molecular Mass
- 152.15 g/mol
Identifiers
CAS Registry Number
121-33-5
SMILES
COc1cc(C=O)ccc1O
InChI Key
MWOOGOJBHIARFG-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
Names and Synonyms
- Vanillin Synonym
- Benzaldehyde, 4-hydroxy-3-methoxy- Synonym
- NSC 48383 Synonym
- Vanillum Synonym
- 4-Hydroxy-3-methoxy-benzyldehyde Synonym
- NPLC 0145 Synonym
- Vanillin Synonym
- 4-Hydroxy-3-methoxybenzaldehyde Synonym
- 3-Methoxy-4-hydroxybenzaldehyde Synonym
- Vanillic aldehyde Synonym
- Vanillaldehyde Synonym
- Lioxin Synonym
- p-Hydroxy-m-methoxybenzaldehyde Synonym
- 2-Methoxy-4-formylphenol Synonym
- 4-Hydroxy-5-methoxybenzaldehyde Synonym
- 4-Formyl-2-methoxyphenol Synonym
- 4-Hydroxy-m-anisaldehyde Synonym
- p-Vanillin Synonym
- m-Methoxy-p-hydroxybenzaldehyde Synonym
- H 0264 Synonym
- Rhovanil Synonym
- NSC 15351 Synonym
- NSC 403658 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 | 1.06 g/cm³ | CAS Common Chemistry |
| 1.056 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Vanillin | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-81 °C | CAS Common Chemistry |
| Name | 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 |
| Boiling Point | 284-285 °C @ 760 Torr | CAS Common Chemistry |
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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MW = 152.15 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O3.
