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Molecule
Citronellyl Propionate
CAS: 141-14-0 · C13H24O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-14-0
- Molecular Formula
- C13H24O2
- Molecular Mass
- 212.33 g/mol
Identifiers
CAS Registry Number
141-14-0
SMILES
CCC(=O)OCCC(C)CCC=C(C)C
InChI Key
POPNTVRHTZDEBW-UHFFFAOYSA-N
InChI
InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
Names and Synonyms
- Citronellyl Propionate Common Name
- 6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate Synonym
- 6-Octen-1-ol, 3,7-dimethyl-, propionate Synonym
- 6-Octen-1-ol, 3,7-dimethyl-, propanoate Synonym
- Propionic acid, ester with citronellol Synonym
- Citronellyl propionate Synonym
- Citronellyl propanoate Synonym
- Citronellol propanoate Synonym
- Citronellol propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.33 g/mol | CAS Common Chemistry |
| 212.33299999999994 g/mol | RDKit | |
| 212.333 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8950 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCC(C)CCC=C(C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=POPNTVRHTZDEBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellyl propionate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.712200000000003 | RDKit |
| 3.7122 | RDKit | |
| 4.08 | chempirical lib | |
| Molar Refractivity | 63.69600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 212.177630008 g/mol | RDKit |
| Boiling Point | 120-124 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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Quick conversion
MW = 212.33 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H24O2.
