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Cis-3-Hexenyl Valerate
CAS: 35852-46-1 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35852-46-1
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
Cis-3-Hexenyl Valerate
Pentanoic acid, (3Z)-3-hexen-1-yl ester
Pentanoic acid, 3-hexenyl ester, (Z)-
Pentanoic acid, (3Z)-3-hexenyl ester
cis-3-Hexenyl valerate
cis-3-Hexenyl pentanoate
cis-Hex-3-en-1-yl pentanoate
Z-3-Hexenyl valerate
Identifiers:
SMILES:
CC/C=CCCOC(=O)CCCC
InChI:
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-
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 | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5- | CAS Common Chemistry |
| InChI Key | InChIKey=XPFTVTFOOTVHIA-ALCCZGGFSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl valerate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.076100000000002 | RDKit |
| Molar Refractivity | 54.532000000000046 | RDKit |
