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13051-49-5 molecular structure
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3-chloro-4-oxopentyl acetate

ChemBase ID: 158992
Molecular Formular: C7H11ClO3
Molecular Mass: 178.61344
Monoisotopic Mass: 178.03967189
SMILES and InChIs

SMILES:
CC(=O)C(CCOC(=O)C)Cl
Canonical SMILES:
CC(=O)OCCC(C(=O)C)Cl
InChI:
InChI=1S/C7H11ClO3/c1-5(9)7(8)3-4-11-6(2)10/h7H,3-4H2,1-2H3
InChIKey:
LQKQGYIKTRJVJF-UHFFFAOYSA-N

Cite this record

CBID:158992 http://www.chembase.cn/molecule-158992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-oxopentyl acetate
IUPAC Traditional name
3-chloro-4-oxopentyl acetate
Synonyms
3-Chloro-5-acetoxy-2-pentanone
3-Chloro-4-oxopentyl Acetate
3-Chloro-3-acetopropyl Acetate
3-Chloro-5-hydroxy-2-pentanone Acetate
5-Acetoxy-3-chloro-2-pentanone
CAS Number
13051-49-5
PubChem SID
162253127
PubChem CID
114447

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A164680 external link Add to cart
PubChem 114447 external link
Data Source Data ID Price
TRC
A164680 external link Add to cart Please log in.
Data Source Data ID
PubChem 114447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.49064  H Acceptors
H Donor LogD (pH = 5.5) 0.66656303 
LogD (pH = 7.4) 0.66656303  Log P 0.66656303 
Molar Refractivity 41.0025 cm3 Polarizability 16.404818 Å3
Polar Surface Area 43.37 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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