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Molecule
Trans-2-Hexenyl Acetate
CAS: 2497-18-9 · C8H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2497-18-9
- Molecular Formula
- C8H14O2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
2497-18-9
SMILES
CCC/C=C/COC(C)=O
InChI Key
HRHOWZHRCRZVCU-AATRIKPKSA-N
InChI
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
Names and Synonyms
- Trans-2-Hexenyl Acetate Common Name
- 2-Hexen-1-ol, 1-acetate, (2E)- Synonym
- 2-Hexen-1-ol, acetate, (E)- Synonym
- 2-Hexen-1-ol, acetate, (2E)- Synonym
- trans-2-Hexenyl acetate Synonym
- (E)-2-Hexenyl acetate Synonym
- (E)-2-Hexen-1-yl acetate Synonym
- (2E)-Hexenyl acetate Synonym
- (E)-1-Acetoxy-2-hexene Synonym
- (E)-2-Hexen-1-ol acetate Synonym
- Acetic acid (E)-2-hexenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.19799999999998 g/mol | RDKit | |
| 142.198 g/mol | RDKit | |
| Boiling Point | 166 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=HRHOWZHRCRZVCU-AATRIKPKSA-N | CAS Common Chemistry |
| Name | trans-2-Hexenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9058 | RDKit |
| Molar Refractivity | 40.68100000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 142.099379688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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40
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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MW = 142.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O2.
