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Molecule
Methyl (E)-2-Octenoate
CAS: 7367-81-9 · C9H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7367-81-9
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
7367-81-9
SMILES
CCCCC/C=C/C(=O)OC
InChI Key
CJBQSBZJDJHMLF-BQYQJAHWSA-N
InChI
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+
Names and Synonyms
- Methyl (E)-2-Octenoate Synonym
- 2-Octenoic acid, methyl ester, (2E)- Synonym
- 2-Octenoic acid, methyl ester, (E)- Synonym
- Methyl trans-2-octenoate Synonym
- Methyl (E)-2-octenoate Synonym
- (E)-Methyl oct-2-enoate Synonym
- Methyl trans-2-octenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.22499999999997 g/mol | RDKit | |
| 156.225 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9010 g/cm3 @ 20 °C | 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 |
| 2.2959 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 45.298000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 156.115029752 g/mol | RDKit |
| Boiling Point | 77 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 156.23 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
