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Molecule
5-Methyl-3-Hexen-2-One
CAS: 5166-53-0 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5166-53-0
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
5166-53-0
SMILES
CC(=O)C=CC(C)C
InChI Key
IYMKNYVCXUEFJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3
Names and Synonyms
- 5-Methyl-3-Hexen-2-One Systematic Name
- 3-Hexen-2-one, 5-methyl- Synonym
- 5-Methyl-3-hexen-2-one Synonym
- 2-Oxo-5-methylhex-3-ene Synonym
- 5-Methyl-3-hexene-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17199999999998 g/mol | RDKit | |
| 112.172 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8484 g/cm3 @ 18.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(C=CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYMKNYVCXUEFJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-3-hexen-2-one | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7875999999999999 | RDKit |
| 1.7876 | RDKit | |
| Molar Refractivity | 34.65899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
| Boiling Point | 156 °C @ 757 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 112.17 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
