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(Z)-3-Hexenyl Hexanoate
CAS: 31501-11-8 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31501-11-8
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
(Z)-3-Hexenyl Hexanoate
Hexanoic acid, (3Z)-3-hexen-1-yl ester
Hexanoic acid, 3-hexenyl ester, (Z)-
Hexanoic acid, (3Z)-3-hexenyl ester
cis-3-Hexenyl caproate
cis-3-Hexenyl hexanoate
cis-3-Hexen-1-yl caproate
cis-Hex-3-en-1-yl hexanoate
(Z)-3-Hexen-1-yl hexanoate
(Z)-3-Hexenyl hexanoate
Leaf hexanoate
Identifiers:
SMILES:
CC/C=CCCOC(=O)CCCCC
InChI:
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999995 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5- | CAS Common Chemistry |
| InChI Key | InChIKey=RGACQXBDYBCJCY-ALCCZGGFSA-N | CAS Common Chemistry |
| Name | (Z)-3-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 |
