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Molecule
Linalyl Butyrate
CAS: 78-36-4 · C14H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-36-4
- Molecular Formula
- C14H24O2
- Molecular Mass
- 224.34 g/mol
Identifiers
CAS Registry Number
78-36-4
SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CCC
InChI Key
FHLGUOHLUFIAAA-UHFFFAOYSA-N
InChI
InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3
Names and Synonyms
- Linalyl Butyrate Common Name
- Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester Synonym
- Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester Synonym
- Butyric acid linalyl ester Synonym
- Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester Synonym
- 1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate Synonym
- 3,7-Dimethyl-1,6-octadien-3-ol butyrate Synonym
- 3,7-Dimethyl-1,6-octadien-3-yl butyrate Synonym
- Linalyl butyrate Synonym
- Linalool butyrate Synonym
- Linalyl butanoate Synonym
- NSC 46144 Synonym
- 3,7-Dimethylocta-1,6-dien-3-yl butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.34 g/mol | CAS Common Chemistry |
| 224.34399999999994 g/mol | RDKit | |
| 224.344 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C=C)(C)CCC=C(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FHLGUOHLUFIAAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Linalyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 4.020800000000003 | RDKit |
| 4.0208 | RDKit | |
| 4.11 | chempirical lib | |
| Molar Refractivity | 68.26700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 224.177630008 g/mol | RDKit |
| Boiling Point | 80-82 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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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 = 224.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H24O2.
