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Molecule
4-Chlorobutyraldehyde Diethyl Acetal
CAS: 6139-83-9 · C8H17ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6139-83-9
- Molecular Formula
- C8H17ClO2
- Molecular Mass
- 180.68 g/mol
Identifiers
CAS Registry Number
6139-83-9
SMILES
CCOC(CCCCl)OCC
InChI Key
JGGRHRMHOUWCDX-UHFFFAOYSA-N
InChI
InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
Names and Synonyms
- 4-Chlorobutyraldehyde Diethyl Acetal Systematic Name
- Butane, 4-chloro-1,1-diethoxy- Synonym
- Butyraldehyde, 4-chloro-, diethyl acetal Synonym
- 4-Chloro-1,1-diethoxybutane Synonym
- 4-Chlorobutyraldehyde diethyl acetal Synonym
- γ-Chlorobutyraldehyde diethyl acetal Synonym
- 4-Chlorobutanal diethyl acetal Synonym
- NSC 96467 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.68 g/mol | CAS Common Chemistry |
| 180.675 g/mol | RDKit | |
| 180.672 g/mol | chempirical lib | |
| 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 |
| 2.4045 | RDKit | |
| Molar Refractivity | 46.99400000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.091707464 g/mol | RDKit |
| Boiling Point | 89-92 °C @ 14 Torr | CAS Common Chemistry |
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.
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MW = 180.68 g/mol. Edit any field — others recompute live.
