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Molecule
Phorone
CAS: 504-20-1 · C9H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 504-20-1
- Molecular Formula
- C9H14O
- Molecular Mass
- 138.21 g/mol
Identifiers
CAS Registry Number
504-20-1
SMILES
CC(C)=CC(=O)C=C(C)C
InChI Key
MTZWHHIREPJPTG-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
Names and Synonyms
- Phorone Synonym
- 2,5-Heptadien-4-one, 2,6-dimethyl- Synonym
- 2,6-Dimethyl-2,5-heptadien-4-one Synonym
- Diisopropylidene acetone Synonym
- sym-Diisopropylidene acetone Synonym
- Phorone Synonym
- Diisobutenyl ketone Synonym
- Foron Synonym
- NSC 38718 Synonym
- NSC 403517 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999998 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phorone | CAS Common Chemistry |
| Boiling Point | 198 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C(C)C)C=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTZWHHIREPJPTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Phorone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.4879000000000007 | RDKit |
| 2.4879 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 43.86900000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 138.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
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 = 138.21 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O.
