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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 Weight:
152.621 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
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.62 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database | |
| cas-boiling-point | 88-91 °C @ Press: 8 Torr | Legacy Database | |
| cas-canonical-smile | ClCCCC(OC)OC | Legacy Database | |
| cas-density | 1.14458 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H13ClO2/c1-8-6(9-2)4-3-5-7/h6H,3-5H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=LTLKJYMNUSSFAH-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4-Chloro-1,1-dimethoxybutane | Legacy Database | |
| LogP | 1.6243 | RDKit | |
| Molecular | Molecular Weight | 152.621 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.060407336 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 18.46 Ų | RDKit |
| Molar | Molar Refractivity | 37.76 | RDKit |
