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2,4-Hexadien-1-Ol, 1-Acetate
CAS: 1516-17-2 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1516-17-2
Molecular Formula:
C8H12O2
Molecular Weight:
140.182 g/mol
Names and Synonyms:
2,4-Hexadien-1-Ol, 1-Acetate
2,4-Hexadien-1-ol, 1-acetate
2,4-Hexadien-1-ol, acetate
2,4-Hexadienyl acetate
1-Acetoxy-2,4-hexadiene
2,4-Hexadien-1-yl acetate
Identifiers:
SMILES:
CC=CC=CCOC(C)=O
InChI:
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.18 g/mol | Legacy Database |
| density | 0.91 g/cm³ | Legacy Database |
| cas-boiling-point | 94-95 °C @ Press: 31 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC=CC=CC)C None | Legacy Database |
| cas-density | 0.9106 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PXVKYPFROMBALG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,4-Hexadien-1-ol, 1-acetate None | Legacy Database |
| LogP | 1.6818 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.182 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.58700000000001 | RDKit |
