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3-Methylheptane
CAS: 589-81-1 | C8H18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-81-1
Molecular Formula:
C8H18
Molecular Weight:
114.23199999999999 g/mol
Names and Synonyms:
3-Methylheptane
NSC 24845
(±)-3-Methylheptane
2-Ethylhexane
3-Methylheptane
Heptane, 3-methyl-
Identifiers:
SMILES:
CCCCC(C)CC
InChI:
InChI=1S/C8H18/c1-4-6-7-8(3)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 |
|---|
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 | 114.23199999999999 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.2227000000000023 | RDKit |
| molecular_mass | 114.23 g/mol | Legacy Database |
| density | 0.72 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Methylheptane None | Legacy Database |
| cas-boiling-point | 118 °C None | Legacy Database |
| cas-canonical-smile | CCCCC(C)CC None | Legacy Database |
| cas-density | 0.7167 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LAIUFBWHERIJIH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -100 °C None | Legacy Database |
| cas-name | 3-Methylheptane None | Legacy Database |
| wikipedia-name | 3-Methylheptane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.98 | RDKit |
