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24313-50-6 molecular structure
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(1,1,1,3,3-2H5)butan-2-one

ChemBase ID: 150515
Molecular Formular: C4H8O
Molecular Mass: 72.10572
Monoisotopic Mass: 72.05751488
SMILES and InChIs

SMILES:
CC(=O)CC
Canonical SMILES:
CCC(=O)C
InChI:
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
InChIKey:
ZWEHNKRNPOVVGH-UHFFFAOYSA-N

Cite this record

CBID:150515 http://www.chembase.cn/molecule-150515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,1,1,3,3-2H5)butan-2-one
IUPAC Traditional name
(1,1,1,3,3-2H5)butan-2-one
Synonyms
Methyl-d3 ethyl-1,1-d2 ketone
2-Butanone-1,1,1,3,3-d5
甲基-d3-乙基-1,1-d2 酮
2-丁酮-1,1,1,3,3-d5
CAS Number
24313-50-6
MDL Number
MFCD00142884
PubChem SID
162244676
24872360
PubChem CID
16213377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491365 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.680294  H Acceptors
H Donor LogD (pH = 5.5) 0.8068157 
LogD (pH = 7.4) 0.8068157  Log P 0.8068157 
Molar Refractivity 20.8217 cm3 Polarizability 8.168545 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)
Melting Point
-87 °C(lit.) expand Show data source
Boiling Point
80 °C(lit.) expand Show data source
Flash Point
-1 °C expand Show data source
30.2 °F expand Show data source
Density
0.860 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.379(lit.) expand Show data source
Mass Shift
M+5 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1193 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36-66-67 expand Show data source
Safety Statements
9-16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1193 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 77.04 by atom % calculation expand Show data source
Linear Formula
CH3CD2COCD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491365 external link
Packaging
5 g in ampule
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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