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Molecule
Cis-3-Hexenyl Isovalerate
CAS: 35154-45-1 · C11H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35154-45-1
- Molecular Formula
- C11H20O2
- Molecular Mass
- 184.28 g/mol
Identifiers
CAS Registry Number
35154-45-1
SMILES
CC/C=CCCOC(=O)CC(C)C
InChI Key
AIQLNKITFBJPFO-WAYWQWQTSA-N
InChI
InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5-
Names and Synonyms
- Cis-3-Hexenyl Isovalerate Synonym
- Butanoic acid, 3-methyl-, (3Z)-3-hexen-1-yl ester Synonym
- Butanoic acid, 3-methyl-, 3-hexenyl ester, (Z)- Synonym
- Butanoic acid, 3-methyl-, (3Z)-3-hexenyl ester Synonym
- cis-3-Hexenyl isovalerate Synonym
- AI 3-35966 Synonym
- cis-3-Hexenyl isopentanoate Synonym
- (Z)-Hex-3-enyl 3-methylbutanoate Synonym
- (Z)-3-Hexenyl isovalerate Synonym
- (Z)-3-Hexen-1-yl isovalerate Synonym
- cis-Hex-3-enyl 3-methylbutanoate Synonym
- (Z)-3-Hexenyl 3-methylbutyrate Synonym
- cis-3-Hexenyl 3-methylbutyrate Synonym
- (Z)-3-Hexenyl 3-methylbutyrate Synonym
- (3Z)-Hexenyl isovalerate Synonym
- (3Z)-Hexenyl 3-methyl butyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.28 g/mol | CAS Common Chemistry |
| 184.279 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC=CCC)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H20O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5- | CAS Common Chemistry |
| InChI Key | InChIKey=AIQLNKITFBJPFO-WAYWQWQTSA-N | CAS Common Chemistry |
| Name | cis-3-Hexenyl isovalerate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.9320000000000013 | RDKit |
| 2.932 | RDKit | |
| Molar Refractivity | 54.462000000000046 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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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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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MW = 184.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20O2.
