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(Z)-7-Dodecenyl Acetate
CAS: 14959-86-5 | C14H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14959-86-5
Molecular Formula:
C14H26O2
Molecular Mass:
226.36 g/mol
Names and Synonyms:
(Z)-7-Dodecenyl Acetate
7-Dodecen-1-ol, acetate, (7Z)-
7-Dodecen-1-ol, acetate, (Z)-
cis-7-Dodecenyl acetate
cis-7-Dodecen-1-ol acetate
cis-7-Dodecen-1-yl acetate
Looplure
(Z)-7-Dodecen-1-ol acetate
cis-1-Acetoxy-7-dodecene
(Z)-7-Dodecenyl acetate
(Z)-7-Dodecen-1-yl acetate
(Z)-1-Acetoxy-7-dodecene
MK 26
Z7-Dodecenyl acetate
Identifiers:
SMILES:
CCCC/C=CCCCCCCOC(C)=O
InChI:
InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3/b7-6-
Key Properties
Boiling Point
98-100 °C
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 | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999993 g/mol | RDKit | |
| 226.193280072 g/mol | RDKit | |
| Boiling Point | 98-100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCC=CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h6-7H,3-5,8-13H2,1-2H3/b7-6- | CAS Common Chemistry |
| InChI Key | InChIKey=MUZGQHWTRUVFLG-SREVYHEPSA-N | CAS Common Chemistry |
| Name | (Z)-7-Dodecenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.246400000000003 | RDKit |
| Molar Refractivity | 68.38300000000005 | RDKit |
