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Molecule
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
Identifiers
CAS Registry Number
141-12-8
SMILES
CC(=O)OC/C=C(/C)CCC=C(C)C
InChI Key
HIGQPQRQIQDZMP-FLIBITNWSA-N
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-
Names and Synonyms
- Neryl Acetate Common Name
- 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate, (2Z)- Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (Z)- Synonym
- Nerol acetate Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate, (2Z)- Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, cis- Synonym
- Neryl acetate Synonym
- cis-Geranyl acetate Synonym
- cis-1-Acetoxy-3,7-dimethyl-2,6-octadiene Synonym
- Z-3,7-Dimethyl-2,6-octadien-1-ol acetate Synonym
- Acetic acid neryl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.903 g/cm3 @ 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 |
| 3.2422 | RDKit | |
| 3.33 | chempirical lib | |
| Molar Refractivity | 59.05500000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 196.14632988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 196.29 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
