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Molecule
Isobutavan
CAS: 20665-85-4 · C12H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20665-85-4
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
20665-85-4
SMILES
COc1cc(C=O)ccc1OC(=O)C(C)C
InChI Key
BGKAKRUFBSTALK-UHFFFAOYSA-N
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
Names and Synonyms
- Isobutavan Synonym
- Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester Synonym
- Isobutyric acid, ester with vanillin Synonym
- Vanillin, isobutyrate Synonym
- Isobutavan Synonym
- 4-Isobutyroyloxy-3-methoxybenzaldehyde Synonym
- (4-Formyl-2-methoxyphenyl) 2-methylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999995 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 |
| 2.0691 | RDKit | |
| Molar Refractivity | 58.85450000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 222.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
