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3-(Chloromethyl)Heptane
CAS: 123-04-6 | C8H17Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-04-6
Molecular Formula:
C8H17Cl
Molecular Weight:
148.677 g/mol
Names and Synonyms:
3-(Chloromethyl)Heptane
Heptane, 3-(chloromethyl)-
3-(Chloromethyl)heptane
2-Ethylhexyl chloride
1-Chloro-2-ethylhexane
NSC 8883
Identifiers:
SMILES:
CCCCC(CC)CCl
InChI:
InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
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 | 148.677 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.101878224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 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 | 3.441600000000002 | RDKit |
| molecular_mass | 148.68 g/mol | Legacy Database |
| cas-boiling-point | 172 °C None | Legacy Database |
| cas-canonical-smile | ClCC(CC)CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WLVCBAMXYMWGLJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Chloromethyl)heptane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.02600000000002 | RDKit |
