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Cis-3-Hexenyl Isobutyrate
CAS: 41519-23-7 | C10H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41519-23-7
Molecular Formula:
C10H18O2
Molecular Mass:
170.25 g/mol
Names and Synonyms:
Cis-3-Hexenyl Isobutyrate
Propanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester
Propanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-
Propanoic acid, 2-methyl-, (3Z)-3-hexenyl ester
ENT 33348
cis-3-Hexenyl isobutyrate
cis-3-Hexenyl iso-butyrate
(Z)-3-Hexen-1-yl isobutyrate
(Z)-3-Hexenyl isobutyrate
(3Z)-Hexenyl isobutanoate
cis-3-Hexenyl 2-methylpropanoate
Verdural
Verdural B Extra
Identifiers:
SMILES:
CC/C=CCCOC(=O)C(C)C
InChI:
InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
Key Properties
Density
0.89 g/cm³
CAS Common Chemistry
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 | 170.25 g/mol | CAS Common Chemistry |
| 170.252 g/mol | RDKit | |
| 170.130679816 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.88508 g/cm3 @ Temp: 20.00 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCC=CCC)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=OSMAJVWUIUORGC-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl isobutyrate | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.541900000000001 | RDKit |
| Molar Refractivity | 49.845000000000034 | RDKit |
