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Methyl (E)-2-Octenoate
CAS: 7367-81-9 | C9H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7367-81-9
Molecular Formula:
C9H16O2
Molecular Mass:
156.23 g/mol
Names and Synonyms:
Methyl (E)-2-Octenoate
2-Octenoic acid, methyl ester, (2E)-
2-Octenoic acid, methyl ester, (E)-
Methyl trans-2-octenoate
Methyl (E)-2-octenoate
(E)-Methyl oct-2-enoate
Methyl trans-2-octenoate
Identifiers:
SMILES:
CCCCC/C=C/C(=O)OC
InChI:
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+
Key Properties
Boiling Point
77 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.90 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 | 156.23 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.115029752 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9010 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 77 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=CJBQSBZJDJHMLF-BQYQJAHWSA-N | CAS Common Chemistry |
| Name | Methyl (E)-2-octenoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2959000000000005 | RDKit |
| Molar Refractivity | 45.298000000000016 | RDKit |
