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6-Methylhepta-3,5-Dien-2-One
CAS: 1604-28-0 | C8H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1604-28-0
Molecular Formula:
C8H12O
Molecular Weight:
124.18299999999998 g/mol
Names and Synonyms:
6-Methylhepta-3,5-Dien-2-One
3,5-Heptadien-2-one, 6-methyl-
6-Methyl-3,5-heptadien-2-one
6-Methylhepta-3,5-dien-2-one
2-Methyl-2,4-heptadien-6-one
6-Methylhepta-3,5-diene-2-one
Identifiers:
SMILES:
CC(=O)C=CC=C(C)C
InChI:
InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.18299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0978 | RDKit |
| molecular_mass | 124.18 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 86-87 °C None | Legacy Database |
| cas-canonical-smile | O=C(C=CC=C(C)C)C None | Legacy Database |
| cas-density | 0.897 g/cm3 @ Temp: 19 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KSKXSFZGARKWOW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 6-Methylhepta-3,5-dien-2-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.252 | RDKit |
