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3-Hexenyl Acetate
CAS: 1708-82-3 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1708-82-3
Molecular Formula:
C8H14O2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
3-Hexenyl Acetate
3-Hexen-1-ol, 1-acetate
3-Hexen-1-ol, acetate
3-Hexen-1-yl acetate
3-Hexenyl acetate
1-Acetoxy-3-hexene
3-Hexenyl ethanoate
Identifiers:
SMILES:
CCC=CCCOC(C)=O
InChI:
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3
Key Properties
Boiling Point
61 °C @ Press: 12 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 | 142.20 g/mol | CAS Common Chemistry |
| 142.198 g/mol | RDKit | |
| 142.099379688 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9077 g/cm3 @ Temp: 11 °C | CAS Common Chemistry | |
| Boiling Point | 61 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC=CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPFVOOAXDOBMCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Hexenyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9058 | RDKit |
| Molar Refractivity | 40.68100000000001 | RDKit |
