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21573-10-4 molecular structure
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1-cyclopropylbutane-1,3-dione

ChemBase ID: 60410
Molecular Formular: C7H10O2
Molecular Mass: 126.1531
Monoisotopic Mass: 126.06807956
SMILES and InChIs

SMILES:
C1(C(=O)CC(=O)C)CC1
Canonical SMILES:
O=C(C1CC1)CC(=O)C
InChI:
InChI=1S/C7H10O2/c1-5(8)4-7(9)6-2-3-6/h6H,2-4H2,1H3
InChIKey:
KLCGMDWRXACELA-UHFFFAOYSA-N

Cite this record

CBID:60410 http://www.chembase.cn/molecule-60410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopropylbutane-1,3-dione
IUPAC Traditional name
1-cyclopropylbutane-1,3-dione
Synonyms
1-cyclopropyl-1,3-butanedione
1-Cyclopropylbutane-1,3-dione
CAS Number
21573-10-4
MDL Number
MFCD00511094
MFCD20502967
PubChem SID
162026151
PubChem CID
11018869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11018869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.166438  H Acceptors
H Donor LogD (pH = 5.5) 1.1069955 
LogD (pH = 7.4) 1.0393391  Log P 1.10793 
Molar Refractivity 33.4892 cm3 Polarizability 13.055906 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.123 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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