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Molecule
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 Mass
- 148.68 g/mol
Identifiers
CAS Registry Number
123-04-6
SMILES
CCCCC(CC)CCl
InChI Key
WLVCBAMXYMWGLJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
Names and Synonyms
- 3-(Chloromethyl)Heptane Synonym
- Heptane, 3-(chloromethyl)- Synonym
- 3-(Chloromethyl)heptane Synonym
- 2-Ethylhexyl chloride Synonym
- 1-Chloro-2-ethylhexane Synonym
- NSC 8883 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.68 g/mol | CAS Common Chemistry |
| 148.677 g/mol | RDKit | |
| 148.674 g/mol | chempirical lib | |
| Boiling Point | 172 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLVCBAMXYMWGLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Chloromethyl)heptane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.441600000000002 | RDKit |
| 3.4416 | RDKit | |
| Molar Refractivity | 44.02600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 148.101878224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.68 g/mol. Edit any field — others recompute live.
