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Cis-3-Hexenyl Isovalerate
CAS: 35154-45-1 | C11H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35154-45-1
Molecular Formula:
C11H20O2
Molecular Mass:
184.28 g/mol
Names and Synonyms:
Cis-3-Hexenyl Isovalerate
Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester
Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)-
Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester
cis-3-Hexenyl isovalerate
AI 3-35966
cis-3-Hexenyl isopentanoate
(Z)-Hex-3-enyl 3-methylbutanoate
(Z)-3-Hexenyl isovalerate
(Z)-3-Hexen-1-yl isovalerate
cis-Hex-3-enyl 3-methylbutanoate
(Z)-3-Hexenyl 3-methylbutyrate
cis-3-Hexenyl 3-methylbutyrate
(Z)-3-Hexenyl 3-methylbutyrate
(3Z)-Hexenyl isovalerate
(3Z)-Hexenyl 3-methyl butyrate
Identifiers:
SMILES:
CC/C=CCCOC(=O)CC(C)C
InChI:
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/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 | 184.28 g/mol | CAS Common Chemistry |
| 184.279 g/mol | RDKit | |
| 184.14632988 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=AIQLNKITFBJPFO-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9320000000000013 | RDKit |
| Molar Refractivity | 54.462000000000046 | RDKit |
