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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
Names and Synonyms:
Cis-3-Hexenyl Anthranilate
3-Hexen-1-ol, 1-(2-aminobenzoate), (3Z)-
3-Hexen-1-ol, 2-aminobenzoate, (Z)-
3-Hexen-1-ol, 2-aminobenzoate, (3Z)-
cis-3-Hexenyl anthranilate
Identifiers:
SMILES:
CC/C=CCCOC(=O)c1ccccc1N
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-
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 | 219.28 g/mol | CAS Common Chemistry |
| 219.28400000000002 g/mol | RDKit | |
| 219.125928784 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 |
| Molar Refractivity | 65.18490000000004 | RDKit |
