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3-Octanone
CAS: 106-68-3 | C8H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-68-3
Molecular Formula:
C8H16O
Molecular Mass:
128.22 g/mol
Names and Synonyms:
3-Octanone
3-Octanone
Amyl ethyl ketone
EAK
Ethyl amyl ketone
n-Octanone-3
Ethyl pentyl ketone
Ethyl n-amyl ketone
Ethyl n-pentyl ketone
n-Amyl ethyl ketone
3-Oxooctane
NSC 60161
3-Octanal
Identifiers:
SMILES:
CCCCCC(=O)CC
InChI:
InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
Key Properties
Boiling Point
167.5 °C @ Press: 760 Torr
CAS Common Chemistry
Density
0.82 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 | 128.22 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.120115132 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.820 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Octanone | CAS Common Chemistry |
| Boiling Point | 167.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Octanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5458000000000007 | RDKit |
| Molar Refractivity | 39.440000000000005 | RDKit |
