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Linalyl Propionate
CAS: 144-39-8 | C13H22O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
144-39-8
Molecular Formula:
C13H22O2
Molecular Mass:
210.32 g/mol
Names and Synonyms:
Linalyl Propionate
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate
1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate
Propionic acid, linalyl ester
Linalyl propionate
Linalool propionate
Linalyl propanoate
NSC 46139
(±)-Linalyl propionate
3,7-Dimethylocta-1,6-dien-3-yl propanoate
Identifiers:
SMILES:
C=CC(C)(CCC=C(C)C)OC(=O)CC
InChI:
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
Key Properties
Boiling Point
52-54 °C @ Press: 0.1 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 | 210.32 g/mol | CAS Common Chemistry |
| 210.31699999999995 g/mol | RDKit | |
| 210.161979944 g/mol | RDKit | |
| Boiling Point | 52-54 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=C)(C)CCC=C(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WAQIIHCCEMGYKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Linalyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.6307000000000027 | RDKit |
| Molar Refractivity | 63.65000000000004 | RDKit |
