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Molecule
Cis-3-Hexenyl Valerate
CAS: 35852-46-1 · C11H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35852-46-1
- Molecular Formula
- C11H20O2
- Molecular Mass
- 184.28 g/mol
Identifiers
CAS Registry Number
35852-46-1
SMILES
CC/C=CCCOC(=O)CCCC
InChI Key
XPFTVTFOOTVHIA-ALCCZGGFSA-N
InChI
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-
Names and Synonyms
- Cis-3-Hexenyl Valerate Common Name
- Pentanoic acid, (3Z)-3-hexen-1-yl ester Synonym
- Pentanoic acid, 3-hexenyl ester, (Z)- Synonym
- Pentanoic acid, (3Z)-3-hexenyl ester Synonym
- cis-3-Hexenyl valerate Synonym
- cis-3-Hexenyl pentanoate Synonym
- cis-Hex-3-en-1-yl pentanoate Synonym
- Z-3-Hexenyl valerate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.27899999999997 g/mol | RDKit | |
| 184.279 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5- | CAS Common Chemistry |
| InChI Key | InChIKey=XPFTVTFOOTVHIA-ALCCZGGFSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl valerate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.076100000000002 | RDKit |
| 3.0761 | RDKit | |
| 3.3 | chempirical lib | |
| Molar Refractivity | 54.532000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 184.14632988 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 184.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O2.
