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Oct-1-En-3-One
CAS: 4312-99-6 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4312-99-6
Molecular Formula:
C8H14O
Molecular Weight:
126.199 g/mol
Names and Synonyms:
Oct-1-En-3-One
1-Octen-3-one
Vinyl amyl ketone
Pentyl vinyl ketone
Amyl vinyl ketone
n-Amyl vinyl ketone
Identifiers:
SMILES:
C=CC(=O)CCCCC
InChI:
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.199 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.104465068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3218000000000005 | RDKit |
| molecular_mass | 126.20 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Oct-1-en-3-one None | Legacy Database |
| cas-boiling-point | 59-60 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=C)CCCCC None | Legacy Database |
| cas-density | 0.8428 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KLTVSWGXIAYTHO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Octen-3-one None | Legacy Database |
| wikipedia-name | Oct-1-en-3-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.346000000000004 | RDKit |
