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Molecule
5-Methyl-3-Heptanone
CAS: 541-85-5 · C8H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-85-5
- Molecular Formula
- C8H16O
- Molecular Mass
- 128.22 g/mol
Identifiers
CAS Registry Number
541-85-5
SMILES
CCC(=O)CC(C)CC
InChI Key
PSBKJPTZCVYXSD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
Names and Synonyms
- 5-Methyl-3-Heptanone Systematic Name
- 3-Heptanone, 5-methyl- Synonym
- 5-Methyl-3-heptanone Synonym
- 3-Methyl-5-heptanone Synonym
- Ethyl 2-methylbutyl ketone Synonym
- 2-Methylbutyl ethyl ketone Synonym
- (±)-5-Methyl-3-heptanone Synonym
- NSC 100734 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.22 g/mol | CAS Common Chemistry |
| 128.21499999999997 g/mol | RDKit | |
| 128.215 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.82 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 157-162 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(CC)CC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSBKJPTZCVYXSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56.7 °C | CAS Common Chemistry |
| Name | 5-Methyl-3-heptanone | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.401700000000001 | RDKit |
| 2.4017 | RDKit | |
| Molar Refractivity | 39.37 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 128.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.22 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O.
