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Molecule
Butyl Anthranilate
CAS: 7756-96-9 · C11H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7756-96-9
- Molecular Formula
- C11H15NO2
- Molecular Mass
- 193.25 g/mol
Identifiers
CAS Registry Number
7756-96-9
SMILES
CCCCOC(=O)c1ccccc1N
InChI Key
HUIYGGQINIVDNW-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3
Names and Synonyms
- Butyl Anthranilate Synonym
- Benzoic acid, 2-amino-, butyl ester Synonym
- Anthranilic acid, butyl ester Synonym
- Butyl anthranilate Synonym
- 2-Aminobenzoic acid butyl ester Synonym
- Butyl o-aminobenzoate Synonym
- NSC 406509 Synonym
- Butyl 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 | |
| Boiling Point | 182 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUIYGGQINIVDNW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <0 °C | CAS Common Chemistry |
| Name | Butyl anthranilate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.2257000000000002 | RDKit |
| 2.2257 | RDKit | |
| Molar Refractivity | 56.04490000000003 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...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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40
20
0 ppm
| 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.
