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Neryl Acetate
CAS: 141-12-8 | C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-12-8
Molecular Formula:
C12H20O2
Molecular Mass:
196.29 g/mol
Names and Synonyms:
Neryl Acetate
2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)-
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)-
Nerol acetate
2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)-
2,6-Octadien-1-ol, 3,7-dimethyl-, formate, cis-
Neryl acetate
cis-Geranyl acetate
cis-1-Acetoxy-3,7-dimethyl-2,6-octadiene
Z-3,7-Dimethyl-2,6-octadien-1-ol acetate
Acetic acid neryl ester
Identifiers:
SMILES:
CC(=O)OC/C=C(/C)CCC=C(C)C
InChI:
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
Key Properties
Boiling Point
235 °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 |
| 196.14632988 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.903 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Neryl_acetate | CAS Common Chemistry |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=C(C)CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8- | CAS Common Chemistry |
| InChI Key | InChIKey=HIGQPQRQIQDZMP-FLIBITNWSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Neryl 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 | 3.242200000000002 | RDKit |
| Molar Refractivity | 59.05500000000004 | RDKit |
