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Molecule
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
Identifiers
CAS Registry Number
144-39-8
SMILES
C=CC(C)(CCC=C(C)C)OC(=O)CC
InChI Key
WAQIIHCCEMGYKP-UHFFFAOYSA-N
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
Names and Synonyms
- Linalyl Propionate Common Name
- 1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate Synonym
- 1,6-Octadien-3-ol, 3,7-dimethyl-, propionate Synonym
- 1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate Synonym
- Propionic acid, linalyl ester Synonym
- Linalyl propionate Synonym
- Linalool propionate Synonym
- Linalyl propanoate Synonym
- NSC 46139 Synonym
- (±)-Linalyl propionate Synonym
- 3,7-Dimethylocta-1,6-dien-3-yl propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.32 g/mol | CAS Common Chemistry |
| 210.31699999999995 g/mol | RDKit | |
| 210.317 g/mol | RDKit | |
| 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 |
| 3.6307 | RDKit | |
| 3.72 | chempirical lib | |
| Molar Refractivity | 63.65000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6154 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 210.161979944 g/mol | RDKit |
| Boiling Point | 52-54 °C @ 0.1 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 210.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22O2.
