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Citronellyl Propionate
CAS: 141-14-0 | C13H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-14-0
Molecular Formula:
C13H24O2
Molecular Mass:
212.33 g/mol
Names and Synonyms:
Citronellyl Propionate
6-Octen-1-ol, 3,7-dimethyl-, 1-propanoate
6-Octen-1-ol, 3,7-dimethyl-, propionate
6-Octen-1-ol, 3,7-dimethyl-, propanoate
Propionic acid, ester with citronellol
Citronellyl propionate
Citronellyl propanoate
Citronellol propanoate
Citronellol propionate
Identifiers:
SMILES:
CCC(=O)OCCC(C)CCC=C(C)C
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
Key Properties
Boiling Point
120-124 °C @ Press: 14 Torr
CAS Common Chemistry
Density
0.90 g/cm³
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 | 212.33 g/mol | CAS Common Chemistry |
| 212.33299999999994 g/mol | RDKit | |
| 212.177630008 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8950 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 120-124 °C @ Press: 14 Torr | 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 |
| Molar Refractivity | 63.69600000000005 | RDKit |
