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3-Chloro-3-Methyl-1-Butyne
CAS: 1111-97-3 | C5H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1111-97-3
Molecular Formula:
C5H7Cl
Molecular Weight:
102.564 g/mol
Names and Synonyms:
3-Chloro-3-Methyl-1-Butyne
2-Methyl-3-butyn-2-yl chloride
NSC 16173
3-Methyl-1-butyn-3-yl chloride
3-Methyl-3-chlorobutyne
α,α-Dimethylpropargyl chloride
3-Chloro-3-methylbutyne
2-Methyl-2-chloro-3-butyne
2-Chloro-2-methyl-3-butyne
3-Methyl-3-chloro-1-butyne
3-Chloro-3-methyl-1-butyne
1-Butyne, 3-chloro-3-methyl-
Identifiers:
SMILES:
C#CC(C)(C)Cl
InChI:
InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.56 g/mol | Legacy Database |
| density | 0.01 g/cm³ | Legacy Database |
| cas-boiling-point | 76 °C None | Legacy Database |
| cas-canonical-smile | ClC(C#C)(C)C None | Legacy Database |
| cas-density | 0.013 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QSILYWCNPOLKPN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -61 °C None | Legacy Database |
| cas-name | 3-Chloro-3-methyl-1-butyne None | Legacy Database |
| LogP | 1.637 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.564 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.023627904 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 | 28.76499999999999 | RDKit |
