Back to Search
Molecule
2,6-Octadien-1-Ol, 3,7-Dimethyl-, Acetate
CAS: 16409-44-2 · C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16409-44-2
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
16409-44-2
SMILES
CC(=O)OCC=C(C)CCC=C(C)C
InChI Key
HIGQPQRQIQDZMP-UHFFFAOYSA-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
Names and Synonyms
- 2,6-Octadien-1-Ol, 3,7-Dimethyl-, Acetate Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, 1-acetate Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, acetate Synonym
- 3,7-Dimethyl-2,6-octadienyl acetate Synonym
- 2,6-Dimethyl-2,6-octadien-8-yl acetate Synonym
- 3,7-Dimethyl-2,6-octadien-1-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| Boiling Point | 240 °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 | CAS Common Chemistry |
| InChI Key | InChIKey=HIGQPQRQIQDZMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2,6-Octadien-1-ol, 3,7-dimethyl-, 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
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.
External Resources
Convert
Quick conversion
MW = 196.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
