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6139-83-9 molecular structure
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4-chloro-1,1-diethoxybutane

ChemBase ID: 69453
Molecular Formular: C8H17ClO2
Molecular Mass: 180.67238
Monoisotopic Mass: 180.09170746
SMILES and InChIs

SMILES:
C(CCCCl)(OCC)OCC
Canonical SMILES:
ClCCCC(OCC)OCC
InChI:
InChI=1S/C8H17ClO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7H2,1-2H3
InChIKey:
JGGRHRMHOUWCDX-UHFFFAOYSA-N

Cite this record

CBID:69453 http://www.chembase.cn/molecule-69453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1,1-diethoxybutane
IUPAC Traditional name
4-chloro-1,1-diethoxybutane
Synonyms
4-Chloro-1,1-dethoxybutane
NSC 96467
4-Chlorobutyraldehyde diethyl acetal
4-chloro-1,1-diethoxybutane
CAS Number
6139-83-9
MDL Number
MFCD00671476
PubChem SID
162035179
PubChem CID
262598

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1301787  LogD (pH = 7.4) 2.1301787 
Log P 2.1301787  Molar Refractivity 47.2545 cm3
Polarizability 18.693264 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Colourless Liquid expand Show data source
Boiling Point
45-50°C/1mmHg expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Houen, G., et al.: Bioorg. Med. Chem., 13, 3783 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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