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Molecule
6-Methylhepta-3,5-Dien-2-One
CAS: 1604-28-0 · C8H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1604-28-0
- Molecular Formula
- C8H12O
- Molecular Mass
- 124.18 g/mol
Identifiers
CAS Registry Number
1604-28-0
SMILES
CC(=O)C=CC=C(C)C
InChI Key
KSKXSFZGARKWOW-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3
Names and Synonyms
- 6-Methylhepta-3,5-Dien-2-One Synonym
- 3,5-Heptadien-2-one, 6-methyl- Synonym
- 6-Methyl-3,5-heptadien-2-one Synonym
- 6-Methylhepta-3,5-dien-2-one Synonym
- 2-Methyl-2,4-heptadien-6-one Synonym
- 6-Methylhepta-3,5-diene-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.18 g/mol | CAS Common Chemistry |
| 124.18299999999998 g/mol | RDKit | |
| 124.183 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.897 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 86-87 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KSKXSFZGARKWOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Methylhepta-3,5-dien-2-one | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.0978 | RDKit |
| 2.06 | chempirical lib | |
| Molar Refractivity | 39.252 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 124.088815004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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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MW = 124.18 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O.
