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51209-49-5 molecular structure
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(2H10)cyclohexan-1-one

ChemBase ID: 151366
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
C1C(=O)CCCC1
Canonical SMILES:
O=C1CCCCC1
InChI:
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKey:
JHIVVAPYMSGYDF-UHFFFAOYSA-N

Cite this record

CBID:151366 http://www.chembase.cn/molecule-151366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H10)cyclohexan-1-one
IUPAC Traditional name
(2H10)cyclohexan-1-one
Synonyms
Cyclohexanone-d10
环己酮-d10
CAS Number
51209-49-5
EC Number
257-058-7
MDL Number
MFCD00144023
PubChem SID
24871119
162245520
PubChem CID
12998629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
475378 external link Add to cart Please log in.
Data Source Data ID
PubChem 12998629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4881942  LogD (pH = 7.4) 1.4881942 
Log P 1.4881942  Molar Refractivity 28.2474 cm3
Polarizability 11.123001 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
-47 °C(lit.) expand Show data source
Boiling Point
155 °C(lit.) expand Show data source
Flash Point
116.6 °F expand Show data source
47 °C expand Show data source
Density
1.044 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.45(lit.) expand Show data source
Mass Shift
M+10 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1915 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
3 expand Show data source
Risk Statements
10-20 expand Show data source
Safety Statements
25 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H332 expand Show data source
RID/ADR
UN 1915 3/PG 3 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 108.01 by atom % calculation expand Show data source
Linear Formula
C6D10(=O) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 475378 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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