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207456-83-5 molecular structure
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4-(2H3)methyl(2H7)pent-3-en-2-one

ChemBase ID: 136999
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
C(=C(C)C)C(=O)C
Canonical SMILES:
CC(=CC(=O)C)C
InChI:
InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
InChIKey:
SHOJXDKTYKFBRD-UHFFFAOYSA-N

Cite this record

CBID:136999 http://www.chembase.cn/molecule-136999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2H3)methyl(2H7)pent-3-en-2-one
IUPAC Traditional name
4-(2H3)methyl(2H7)pent-3-en-2-one
Synonyms
Mesityl-d10 oxide
4-甲基-3-戊烯-2-酮-d10
CAS Number
207456-83-5
MDL Number
MFCD01321366
PubChem SID
24871684
162231265
PubChem CID
16213230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
480460 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.779442  H Acceptors
H Donor LogD (pH = 5.5) 1.4925691 
LogD (pH = 7.4) 1.4925691  Log P 1.4925691 
Molar Refractivity 30.798 cm3 Polarizability 11.614851 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
-53 °C(lit.) expand Show data source
Boiling Point
129 °C(lit.) expand Show data source
Flash Point
31 °C expand Show data source
87.8 °F expand Show data source
Density
0.946 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.443(lit.) expand Show data source
Mass Shift
M+10 expand Show data source
UN Number
1229 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H331 expand Show data source
GHS Precautionary statements
P261-P311 expand Show data source
RID/ADR
UN 1229 3/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Linear Formula
(CD3)2C=CDCOCD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 480460 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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