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6-Methyl-2,4-Heptanedione
CAS: 3002-23-1 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3002-23-1
Molecular Formula:
C8H14O2
Molecular Weight:
142.19799999999998 g/mol
Names and Synonyms:
6-Methyl-2,4-Heptanedione
2,4-Heptanedione, 6-methyl-
6-Methyl-2,4-heptanedione
Isovalerylacetone
2-Methyl-4,6-heptanedione
NSC 42238
NSC 42240
NSC 46469
NSC 94
Identifiers:
SMILES:
CC(=O)CC(=O)CC(C)C
InChI:
InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.19799999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 4 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 1.5807 | RDKit |
molecular_mass | 142.20 g/mol | Legacy Database |
density | 0.92 g/cm³ | Legacy Database |
cas-boiling-point | 97-100 °C @ Press: 50 Torr None | Legacy Database |
cas-canonical-smile | O=C(C)CC(=O)CC(C)C None | Legacy Database |
cas-density | 0.9203 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=IGMOYJSFRIASIE-UHFFFAOYSA-N None | Legacy Database |
cas-name | 6-Methyl-2,4-heptanedione None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 39.760000000000005 | RDKit |