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Cis-3-Hexenyl Salicylate
CAS: 65405-77-8 | C13H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65405-77-8
Molecular Formula:
C13H16O3
Molecular Mass:
220.27 g/mol
Names and Synonyms:
Cis-3-Hexenyl Salicylate
Benzoic acid, 2-hydroxy-, (3Z)-3-hexen-1-yl ester
Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (Z)-
Benzoic acid, 2-hydroxy-, (3Z)-3-hexenyl ester
cis-3-Hexenyl salicylate
(3Z)-Hexenyl salicylate
cis-3-Hexen-1-yl salicylate
Identifiers:
SMILES:
CC/C=CCCOC(=O)c1ccccc1O
InChI:
InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/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 | 220.27 g/mol | CAS Common Chemistry |
| 220.26800000000003 g/mol | RDKit | |
| 220.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)C=1C=CC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=IEPWIPZLLIOZLU-ARJAWSKDSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl salicylate | 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 | 46.53 Ų | RDKit |
| LogP | 2.9053000000000018 | RDKit |
| Molar Refractivity | 62.43730000000004 | RDKit |
