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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 Weight:
152.14899999999997 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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 152.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 152.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2132999999999998 | RDKit |
| molecular_mass | 152.15 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Vanillin None | Legacy Database |
| cas-boiling-point | 284-285 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(O)C(OC)=C1 None | Legacy Database |
| cas-density | 1.056 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MWOOGOJBHIARFG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 80-81 °C None | Legacy Database |
| cas-name | Vanillin None | Legacy Database |
| wikipedia-name | Vanillin None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.046300000000016 | RDKit |
