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24313-49-3 molecular structure
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(1,1,1,3,3-2H5)pentan-2-one

ChemBase ID: 134718
Molecular Formular: C5H10O
Molecular Mass: 86.1323
Monoisotopic Mass: 86.07316494
SMILES and InChIs

SMILES:
CC(=O)CCC
Canonical SMILES:
CCCC(=O)C
InChI:
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKey:
XNLICIUVMPYHGG-UHFFFAOYSA-N

Cite this record

CBID:134718 http://www.chembase.cn/molecule-134718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1,1,1,3,3-2H5)pentan-2-one
IUPAC Traditional name
(1,1,1,3,3-2H5)pentan-2-one
Synonyms
Ethyl(acetone-d5)
Methyl-d3 propyl-1,1-d2 ketone
2-Pentanone-1,1,1,3,3-d5
乙基(丙酮-d5)
甲基-d3 丙基-1,1-d2 甲酮
2-戊酮-1,1,1,3,3-d5
CAS Number
24313-49-3
MDL Number
MFCD00084160
PubChem SID
24881364
162228994
PubChem CID
12006902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
591955 external link Add to cart Please log in.
Data Source Data ID
PubChem 12006902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.646713  H Acceptors
H Donor LogD (pH = 5.5) 1.2513844 
LogD (pH = 7.4) 1.2513844  Log P 1.2513844 
Molar Refractivity 25.4227 cm3 Polarizability 10.010134 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
-78 °C(lit.) expand Show data source
Boiling Point
101-105 °C(lit.) expand Show data source
Flash Point
44.6 °F expand Show data source
7 °C expand Show data source
Density
0.855 g/mL at 25 °C expand Show data source
Mass Shift
M+5 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1249 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
11-22-36/37/38 expand Show data source
Safety Statements
9-16-26-29-33-36/37 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-H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1249 3/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 91.07 by atom % calculation expand Show data source
Linear Formula
CH3CH2CD2COCD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 591955 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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