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Isobutavan
CAS: 20665-85-4 | C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20665-85-4
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
Isobutavan
Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester
Isobutyric acid, ester with vanillin
Vanillin, isobutyrate
Isobutavan
4-Isobutyroyloxy-3-methoxybenzaldehyde
(4-Formyl-2-methoxyphenyl) 2-methylpropanoate
Identifiers:
SMILES:
COc1cc(C=O)ccc1OC(=O)C(C)C
InChI:
InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3
Key Properties
Melting Point
29-30 °C @ Solvent: Benzene, Hexane
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 | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 g/mol | RDKit | |
| 222.089208928 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC(=O)C(C)C)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGKAKRUFBSTALK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C @ Solvent: Benzene, Hexane | CAS Common Chemistry |
| Name | Isobutavan | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 2.0690999999999997 | RDKit |
| Molar Refractivity | 58.85450000000003 | RDKit |
