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Citronellyl Butyrate
CAS: 141-16-2 | C14H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-16-2
Molecular Formula:
C14H26O2
Molecular Mass:
226.36 g/mol
Names and Synonyms:
Citronellyl Butyrate
Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester
Butyric acid, 3,7-dimethyl-6-octenyl ester
Butanoic acid, 3,7-dimethyl-6-octenyl ester
Butyric acid, ester with citronellol
6-Octen-1-ol, 3,7-dimethyl-, butyrate
Citronellyl butyrate
2,6-Dimethyl-2-octen-8-ol ester with butyric acid
2,6-Dimethyl-2-octen-8-yl butyrate
Citronellyl n-butyrate
Citronellyl butanoate
3,7-Dimethyl-6-octenyl butanoate
Citronellol butyrate
NSC 46147
Identifiers:
SMILES:
CCCC(=O)OCCC(C)CCC=C(C)C
InChI:
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
Key Properties
Boiling Point
135-139 °C @ Press: 13 Torr
CAS Common Chemistry
Density
0.8898-0.8928 g/cm3 @ Temp: 15 °C
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 | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999996 g/mol | RDKit | |
| 226.193280072 g/mol | RDKit | |
| Boiling Point | 135-139 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)CCC=C(C)C)CCC | CAS Common Chemistry |
| Density | 0.8898-0.8928 g/cm3 @ Temp: 15 °C | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQPZQXTWYZAXAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.102300000000004 | RDKit |
| Molar Refractivity | 68.31300000000005 | RDKit |
