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Molecule
Isobutyl Anthranilate
CAS: 7779-77-3 · C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7779-77-3
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
7779-77-3
SMILES
CC(C)COC(=O)c1ccccc1N
InChI Key
ILCLJQFCMRCPNM-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
Names and Synonyms
- Isobutyl Anthranilate Common Name
- Benzoic acid, 2-amino-, 2-methylpropyl ester Synonym
- Anthranilic acid, isobutyl ester Synonym
- Isobutyl anthranilate Synonym
- Isobutyl o-aminobenzoate Synonym
- 2-Methylpropyl 2-aminobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.246 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)C)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ILCLJQFCMRCPNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyl anthranilate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.0816 | RDKit |
| 1.98 | chempirical lib | |
| Molar Refractivity | 55.97490000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 193.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 193.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2.
