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Citronellyl Acetate
CAS: 150-84-5 | C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
150-84-5
Molecular Formula:
C12H22O2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
Citronellyl Acetate
6-Octen-1-ol, 3,7-dimethyl-, 1-acetate
Citronellol acetate
6-Octen-1-ol, 3,7-dimethyl-, acetate
Citronellyl acetate
1-Acetoxy-3,7-dimethyloct-6-ene
β-Citronellyl acetate
8-Acetoxy-2,6-dimethyl-2-octene
dl-Citronellol acetate
(±)-Citronellyl acetate
NSC 4893
3,7-Dimethyl-6-octen-1-yl acetate
β-Citronellol acetate
Cephrol acetate
O-Acetyl-β-citronellol
3,7-Dimethyloct-6-enyl acetate
Identifiers:
SMILES:
CC(=O)OCCC(C)CCC=C(C)C
InChI:
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
Key Properties
Boiling Point
241 °C @ Press: 783 Torr
CAS Common Chemistry
Density
0.85 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 | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999998 g/mol | RDKit | |
| 198.161979944 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8518 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C @ Press: 783 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOZKFWLRHCDGJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.3221000000000025 | RDKit |
| Molar Refractivity | 59.07900000000004 | RDKit |
