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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
Names and Synonyms:
Ortho-Vanillin
Benzaldehyde, 2-hydroxy-3-methoxy-
m-Anisaldehyde, 2-hydroxy-
o-Vanillin
2-Hydroxy-3-methoxybenzaldehyde
6-Formylguaiacol
3-Methoxy-2-hydroxybenzaldehyde
3-Methoxysalicylaldehyde
6-Formyl-2-methoxyphenol
2-Hydroxy-m-anisaldehyde
NC 005
2-Vanillin
NSC 2150
2-Hydroxyl-3-methoxybenzaldehyde
o-Vaniline
Identifiers:
SMILES:
COc1cccc(C=O)c1O
InChI:
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3
Key Properties
Boiling Point
265.5 °C
CAS Common Chemistry
Melting Point
44.5 °C
CAS Common Chemistry
Density
1.21 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 | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2065 g/cm3 @ Temp: 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 |
| ortho-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 |
