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4-Chlorobutyraldehyde Diethyl Acetal
CAS: 6139-83-9 | C8H17ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6139-83-9
Molecular Formula:
C8H17ClO2
Molecular Mass:
180.68 g/mol
Names and Synonyms:
4-Chlorobutyraldehyde Diethyl Acetal
Butane, 4-chloro-1,1-diethoxy-
Butyraldehyde, 4-chloro-, diethyl acetal
4-Chloro-1,1-diethoxybutane
4-Chlorobutyraldehyde diethyl acetal
γ-Chlorobutyraldehyde diethyl acetal
4-Chlorobutanal diethyl acetal
NSC 96467
Identifiers:
SMILES:
CCOC(CCCCl)OCC
InChI:
InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
Key Properties
Boiling Point
89-92 °C @ Press: 14 Torr
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.68 g/mol | CAS Common Chemistry |
| 180.675 g/mol | RDKit | |
| 180.091707464 g/mol | RDKit | |
| Boiling Point | 89-92 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCC(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JGGRHRMHOUWCDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorobutyraldehyde diethyl acetal | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 2.4045000000000005 | RDKit |
| Molar Refractivity | 46.99400000000003 | RDKit |
