Back to Search
(E)-2-Hexenyl Hexanoate
CAS: 53398-86-0 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53398-86-0
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
(E)-2-Hexenyl Hexanoate
Hexanoic acid, (2E)-2-hexen-1-yl ester
Hexanoic acid, 2-hexenyl ester, (E)-
Hexanoic acid, (2E)-2-hexenyl ester
trans-2-Hexenyl hexanoate
(E)-2-Hexenyl hexanoate
(2E)-2-Hexenyl hexanoate
(E)-Hex-2-en-1-yl hexanoate
Identifiers:
SMILES:
CCC/C=C/COC(=O)CCCCC
InChI:
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999993 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=CCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=UQPLEMTXCSYMEK-VQHVLOKHSA-N | CAS Common Chemistry |
| Name | (E)-2-Hexenyl hexanoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.4662000000000024 | RDKit |
| Molar Refractivity | 59.14900000000005 | RDKit |
