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1-Chloro-2,2-Dimethylpropane
CAS: 753-89-9 | C5H11Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
753-89-9
Molecular Formula:
C5H11Cl
Molecular Weight:
106.596 g/mol
Names and Synonyms:
1-Chloro-2,2-Dimethylpropane
(Chloromethyl)trimethylmethane
2,2-Dimethylpropyl chloride
Neopentyl chloride
1-Chloro-2,2-dimethylpropane
Propane, 1-chloro-2,2-dimethyl-
Identifiers:
SMILES:
CC(C)(C)CCl
InChI:
InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 106.60 g/mol | Legacy Database |
density | 0.87 g/cm³ | Legacy Database |
cas-boiling-point | 84.3 °C None | Legacy Database |
cas-canonical-smile | ClCC(C)(C)C None | Legacy Database |
cas-density | 0.8659 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=JEKYMVBQWWZVHO-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -20 °C None | Legacy Database |
cas-name | 1-Chloro-2,2-dimethylpropane None | Legacy Database |
LogP | 2.2713 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 106.596 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 106.05492803199999 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 6 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 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 | 30.174999999999986 | RDKit |