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Molecule
Cis-3-Hexenyl Propionate
CAS: 33467-74-2 · C9H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33467-74-2
- Molecular Formula
- C9H16O2
- Molecular Mass
- 156.23 g/mol
Identifiers
CAS Registry Number
33467-74-2
SMILES
CC/C=CCCOC(=O)CC
InChI Key
LGTLDEUQCOJGFP-WAYWQWQTSA-N
InChI
InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
Names and Synonyms
- Cis-3-Hexenyl Propionate Synonym
- 3-Hexen-1-ol, 1-propanoate, (3Z)- Synonym
- 3-Hexen-1-ol, propionate, (Z)- Synonym
- 3-Hexen-1-ol, propanoate, (Z)- Synonym
- 3-Hexen-1-ol, propanoate, (3Z)- Synonym
- cis-3-Hexenyl propionate Synonym
- cis-3-Hexenyl propanoate Synonym
- cis-Hex-3-en-1-yl propanoate Synonym
- (Z)-3-Hexenyl propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.23 g/mol | CAS Common Chemistry |
| 156.225 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=LGTLDEUQCOJGFP-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl propionate | 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 | 45.29800000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 156.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O2.
