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Molecule
(E)-2-Hexenyl Hexanoate
CAS: 53398-86-0 · C12H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53398-86-0
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
53398-86-0
SMILES
CCC/C=C/COC(=O)CCCCC
InChI Key
UQPLEMTXCSYMEK-VQHVLOKHSA-N
InChI
InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+
Names and Synonyms
- (E)-2-Hexenyl Hexanoate Synonym
- Hexanoic acid, (2E)-2-hexen-1-yl ester Synonym
- Hexanoic acid, 2-hexenyl ester, (E)- Synonym
- Hexanoic acid, (2E)-2-hexenyl ester Synonym
- trans-2-Hexenyl hexanoate Synonym
- (E)-2-Hexenyl hexanoate Synonym
- (2E)-2-Hexenyl hexanoate Synonym
- (E)-Hex-2-en-1-yl hexanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999993 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=CCCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h7,9H,3-6,8,10-11H2,1-2H3/b9-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=UQPLEMTXCSYMEK-VQHVLOKHSA-N | CAS Common Chemistry |
| Name | (E)-2-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 |
| 3.4662 | RDKit | |
| 3.69 | chempirical lib | |
| Molar Refractivity | 59.14900000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 198.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 198.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
