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Molecule
Cis-3-Hexenyl Anthranilate
CAS: 65405-76-7 · C13H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65405-76-7
- Molecular Formula
- C13H17NO2
- Molecular Mass
- 219.28 g/mol
Identifiers
CAS Registry Number
65405-76-7
SMILES
CC/C=CCCOC(=O)c1ccccc1N
InChI Key
VZWCCPAVZNSCEO-ARJAWSKDSA-N
InChI
InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-
Names and Synonyms
- Cis-3-Hexenyl Anthranilate Synonym
- 3-Hexen-1-ol, 1-(2-aminobenzoate), (3Z)- Synonym
- 3-Hexen-1-ol, 2-aminobenzoate, (Z)- Synonym
- 3-Hexen-1-ol, 2-aminobenzoate, (3Z)- Synonym
- cis-3-Hexenyl anthranilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.28 g/mol | CAS Common Chemistry |
| 219.28400000000002 g/mol | RDKit | |
| 219.284 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=VZWCCPAVZNSCEO-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl anthranilate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 2.7819000000000003 | RDKit |
| 2.7819 | RDKit | |
| Molar Refractivity | 65.18490000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 219.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 219.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO2.
