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878-13-7 molecular structure
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cycloundecanone

ChemBase ID: 79666
Molecular Formular: C11H20O
Molecular Mass: 168.2759
Monoisotopic Mass: 168.15141526
SMILES and InChIs

SMILES:
O=C1CCCCCCCCCC1
Canonical SMILES:
O=C1CCCCCCCCCC1
InChI:
InChI=1S/C11H20O/c12-11-9-7-5-3-1-2-4-6-8-10-11/h1-10H2
InChIKey:
UPOSSYJVWXLPTA-UHFFFAOYSA-N

Cite this record

CBID:79666 http://www.chembase.cn/molecule-79666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cycloundecanone
IUPAC Traditional name
cycloundecanone
Synonyms
cycloundecan-1-one
Cycloundecanone
环十一酮
CAS Number
878-13-7
EC Number
212-899-9
MDL Number
MFCD00003715
Beilstein Number
1617293
PubChem SID
24858078
162044429
24846556
PubChem CID
13420

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13420 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7110376  LogD (pH = 7.4) 3.7110376 
Log P 3.7110376  Molar Refractivity 51.2524 cm3
Polarizability 20.341894 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
106 °C/4 mmHg(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
0.898 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.481 expand Show data source
n20/D 1.481(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥99% expand Show data source
≥99.5% (GC) expand Show data source
Grade
puriss. expand Show data source
Linear Formula
C11H20(=O) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 101869 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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