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Molecule
2-Heptanone
CAS: 110-43-0 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-43-0
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
110-43-0
SMILES
CCCCCC(C)=O
InChI Key
CATSNJVOTSVZJV-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
Names and Synonyms
- 2-Heptanone Synonym
- 2-Heptanone Synonym
- Amyl methyl ketone Synonym
- n-Amyl methyl ketone Synonym
- Methyl amyl ketone Synonym
- Methyl n-amyl ketone Synonym
- Methyl pentyl ketone Synonym
- Pentyl methyl ketone Synonym
- Butylacetone Synonym
- n-Pentyl methyl ketone Synonym
- Methyl n-pentyl ketone Synonym
- 1-Methylhexanal Synonym
- 2-Oxoheptane Synonym
- NSC 7313 Synonym
- MAK 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 | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8068 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Heptanone | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35.5 °C | CAS Common Chemistry |
| Name | 2-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 | 111 °C @ 21 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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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MW = 114.19 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
