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Cis-3-Hexenyl Propionate
CAS: 33467-74-2 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33467-74-2
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Cis-3-Hexenyl Propionate
3-Hexen-1-ol, 1-propanoate, (3Z)-
3-Hexen-1-ol, propionate, (Z)-
3-Hexen-1-ol, propanoate, (Z)-
3-Hexen-1-ol, propanoate, (3Z)-
cis-3-Hexenyl propionate
cis-3-Hexenyl propanoate
cis-Hex-3-en-1-yl propanoate
(Z)-3-Hexenyl propionate
Identifiers:
SMILES:
CC/C=CCCOC(=O)CC
InChI:
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
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 | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=LGTLDEUQCOJGFP-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2959000000000005 | RDKit |
| Molar Refractivity | 45.29800000000002 | RDKit |
