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13221-54-0 molecular structure
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(2,2,4,4-2H4)cyclobutan-1-one

ChemBase ID: 136484
Molecular Formular: C4H6O
Molecular Mass: 70.08984
Monoisotopic Mass: 70.04186481
SMILES and InChIs

SMILES:
C1CCC1=O
Canonical SMILES:
O=C1CCC1
InChI:
InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2
InChIKey:
SHQSVMDWKBRBGB-UHFFFAOYSA-N

Cite this record

CBID:136484 http://www.chembase.cn/molecule-136484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,2,4,4-2H4)cyclobutan-1-one
IUPAC Traditional name
(2,2,4,4-2H4)cyclobutan-1-one
Synonyms
Cyclobutanone-2,2,4,4-d4
CAS Number
13221-54-0
MDL Number
MFCD19687006
PubChem SID
162230754
PubChem CID
71309851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
729914 external link Add to cart Please log in.
Data Source Data ID
PubChem 71309851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.567911  H Acceptors
H Donor LogD (pH = 5.5) 0.59905696 
LogD (pH = 7.4) 0.59905696  Log P 0.59905696 
Molar Refractivity 19.0454 cm3 Polarizability 7.445063 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
99 °C(lit.) expand Show data source
Flash Point
27 °C expand Show data source
80.6 °F expand Show data source
Density
0.989 g/mL at 25 °C(lit.) expand Show data source
Mass Shift
M+4 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
23-24/25 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Purity
97% (CP) expand Show data source
Isotopic Purity
95 atom % D expand Show data source
Mol. Weight
mol wt 73.91 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C4D4H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 729914 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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