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Phorone
CAS: 504-20-1 | C9H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-20-1
Molecular Formula:
C9H14O
Molecular Mass:
138.21 g/mol
Names and Synonyms:
Phorone
2,5-Heptadien-4-one, 2,6-dimethyl-
2,6-Dimethyl-2,5-heptadien-4-one
Diisopropylidene acetone
sym-Diisopropylidene acetone
Phorone
Diisobutenyl ketone
Foron
NSC 38718
NSC 403517
Identifiers:
SMILES:
CC(C)=CC(=O)C=C(C)C
InChI:
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
198 °C
CAS Common Chemistry
Melting Point
28 °C
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.21 g/mol | CAS Common Chemistry |
| 138.20999999999998 g/mol | RDKit | |
| 138.104465068 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 |
| Molar Refractivity | 43.86900000000002 | RDKit |
