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Molecule
3-Heptanone
CAS: 106-35-4 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-35-4
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
106-35-4
SMILES
CCCCC(=O)CC
InChI Key
NGAZZOYFWWSOGK-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
Names and Synonyms
- 3-Heptanone Synonym
- 3-Heptanone Synonym
- n-Butyl ethyl ketone Synonym
- Ethyl butyl ketone Synonym
- Butyl ethyl ketone Synonym
- Ethyl n-butyl ketone Synonym
- 3-Oxoheptane Synonym
- NSC 8448 Synonym
- 5-Heptanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999999 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8183 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Heptanone | 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 |
| 2.1557 | RDKit | |
| Molar Refractivity | 34.822999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 114.104465068 g/mol | RDKit |
| Boiling Point | 147 °C @ 765 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 114.19 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
