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3-Heptanone
CAS: 106-35-4 | C7H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-35-4
Molecular Formula:
C7H14O
Molecular Mass:
114.19 g/mol
Names and Synonyms:
3-Heptanone
3-Heptanone
n-Butyl ethyl ketone
Ethyl butyl ketone
Butyl ethyl ketone
Ethyl n-butyl ketone
3-Oxoheptane
NSC 8448
5-Heptanone
Identifiers:
SMILES:
CCCCC(=O)CC
InChI:
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
147 °C @ Press: 765 Torr
CAS Common Chemistry
Melting Point
-39 °C
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 | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.104465068 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8183 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Heptanone | CAS Common Chemistry |
| Boiling Point | 147 °C @ Press: 765 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGAZZOYFWWSOGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -39 °C | CAS Common Chemistry |
| Name | 3-Heptanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.1557000000000004 | RDKit |
| Molar Refractivity | 34.822999999999986 | RDKit |
