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4-Chloro-1,1-Dimethoxybutane
CAS: 29882-07-3 | C6H13ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29882-07-3
Molecular Formula:
C6H13ClO2
Molecular Mass:
152.62 g/mol
Names and Synonyms:
4-Chloro-1,1-Dimethoxybutane
Butane, 4-chloro-1,1-dimethoxy-
Butyraldehyde, 4-chloro-, dimethyl acetal
4-Chloro-1,1-dimethoxybutane
4-Chlorobutyraldehyde dimethyl acetal
4,4-Dimethoxybutyl chloride
1-Chloro-4,4-dimethoxybutane
4-Chlorobutanal dimethyl acetal
Identifiers:
SMILES:
COC(CCCCl)OC
InChI:
InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
88-91 °C @ Press: 8 Torr
CAS Common Chemistry
Density
1.14 g/cm³
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 | 152.62 g/mol | CAS Common Chemistry |
| 152.621 g/mol | RDKit | |
| 152.060407336 g/mol | RDKit | |
| Density | 1.14 g/cm³ | CAS Common Chemistry |
| 1.14458 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 88-91 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCCC(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LTLKJYMNUSSFAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-1,1-dimethoxybutane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.6243 | RDKit |
| Molar Refractivity | 37.76 | RDKit |
