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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
Names and Synonyms:
Vanillin
Benzaldehyde, 4-hydroxy-3-methoxy-
NSC 48383
Vanillum
4-Hydroxy-3-methoxy-benzyldehyde
NPLC 0145
Vanillin
4-Hydroxy-3-methoxybenzaldehyde
3-Methoxy-4-hydroxybenzaldehyde
Vanillic aldehyde
Vanillaldehyde
Lioxin
p-Hydroxy-m-methoxybenzaldehyde
2-Methoxy-4-formylphenol
4-Hydroxy-5-methoxybenzaldehyde
4-Formyl-2-methoxyphenol
4-Hydroxy-m-anisaldehyde
p-Vanillin
m-Methoxy-p-hydroxybenzaldehyde
H 0264
Rhovanil
NSC 15351
NSC 403658
Identifiers:
SMILES:
COc1cc(C=O)ccc1O
InChI:
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
Key Properties
Boiling Point
284-285 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
80-81 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.15 g/mol | CAS Common Chemistry |
| 152.14899999999997 g/mol | RDKit | |
| 152.047344116 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 |
| Boiling Point | 284-285 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 40.046300000000016 | RDKit |
