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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 Mass:
140.18 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
Key Properties
Boiling Point
94-95 °C @ Press: 31 Torr
CAS Common Chemistry
Density
0.91 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 | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9106 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 94-95 °C @ Press: 31 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=CC=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXVKYPFROMBALG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Hexadien-1-ol, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6818 | RDKit |
| Molar Refractivity | 40.58700000000001 | RDKit |
