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Linalyl Acetate
CAS: 115-95-7 | C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-95-7
Molecular Formula:
C12H20O2
Molecular Mass:
196.29 g/mol
Names and Synonyms:
Linalyl Acetate
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate
1,6-Octadien-3-ol, 3,7-dimethyl-, acetate
Linalool acetate
Acetic acid linalool ester
Bergamiol
Bergamol
Linalyl acetate
3,7-Dimethyl-1,6-octadien-3-yl acetate
Bergamot mint oil
3-Acetoxy-3,7-dimethyl-1,6-octadiene
(±)-Linaloyl acetate
dl-Linalool acetate
(±)-Linalyl acetate
1,5-Dimethyl-1-vinyl-4-hexenyl acetate
NSC 2138
Identifiers:
SMILES:
C=CC(C)(CCC=C(C)C)OC(C)=O
InChI:
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
Key Properties
Boiling Point
220 °C
CAS Common Chemistry
Melting Point
<25 °C
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 | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999996 g/mol | RDKit | |
| 196.14632988 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8997 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Linalyl_acetate | CAS Common Chemistry |
| Boiling Point | 220 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C=C)(C)CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWKAYLJWKGQEPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Linalyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.2406000000000024 | RDKit |
| Molar Refractivity | 59.03300000000004 | RDKit |
