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4-Methylheptane
CAS: 589-53-7 | C8H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-53-7
Molecular Formula:
C8H18
Molecular Weight:
114.232 g/mol
Names and Synonyms:
4-Methylheptane
NSC 73953
4-Methylheptane
Heptane, 4-methyl-
Identifiers:
SMILES:
CCCC(C)CCC
InChI:
InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| density | 0.72 g/cm³ | Legacy Database |
| cas-boiling-point | 117.7 °C None | Legacy Database |
| cas-canonical-smile | CCCC(C)CCC None | Legacy Database |
| cas-density | 0.7217 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=CHBAWFGIXDBEBT-UHFFFAOYSA-N None | Legacy Database |
| LogP | 3.2227000000000023 | RDKit |
| cas-melting-point | -121 °C None | Legacy Database |
| cas-name | 4-Methylheptane None | Legacy Database |
| molecular_mass | 114.23 g/mol | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.232 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.140850576 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.98 | RDKit |
