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Linalyl Butyrate
CAS: 78-36-4 | C14H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-36-4
Molecular Formula:
C14H24O2
Molecular Mass:
224.34 g/mol
Names and Synonyms:
Linalyl Butyrate
Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester
Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester
Butyric acid linalyl ester
Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate
3,7-Dimethyl-1,6-octadien-3-ol butyrate
3,7-Dimethyl-1,6-octadien-3-yl butyrate
Linalyl butyrate
Linalool butyrate
Linalyl butanoate
NSC 46144
3,7-Dimethylocta-1,6-dien-3-yl butanoate
Identifiers:
SMILES:
C=CC(C)(CCC=C(C)C)OC(=O)CCC
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
Key Properties
Boiling Point
80-82 °C @ Press: 0.2 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.34 g/mol | CAS Common Chemistry |
| 224.34399999999994 g/mol | RDKit | |
| 224.177630008 g/mol | RDKit | |
| Boiling Point | 80-82 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 68.26700000000004 | RDKit |
