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(Z)-3-Hexenyl Tiglate
CAS: 67883-79-8 | C11H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67883-79-8
Molecular Formula:
C11H18O2
Molecular Mass:
182.26 g/mol
Names and Synonyms:
(Z)-3-Hexenyl Tiglate
2-Butenoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester, (2E)-
2-Butenoic acid, 2-methyl-, 3-hexenyl ester, (E,Z)-
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2E)-
cis-3-Hexenyl tiglate
Z-3-Hexenyl tiglate
(Z)-3-Hexenyl tiglate
(3Z)-Hexenyl tiglate
Identifiers:
SMILES:
C/C=C(C)C(=O)OCC/C=CCC
InChI:
InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+
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 | 182.26 g/mol | CAS Common Chemistry |
| 182.26299999999998 g/mol | RDKit | |
| 182.130679816 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=JNWQKXUWZWKUAY-JQEGGOPCSA-N | CAS Common Chemistry |
| Name | (Z)-3-Hexenyl tiglate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.852100000000001 | RDKit |
| Molar Refractivity | 54.43800000000004 | RDKit |
