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6137-26-4 molecular structure
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dodecan-4-one

ChemBase ID: 110004
Molecular Formular: C12H24O
Molecular Mass: 184.31836
Monoisotopic Mass: 184.18271539
SMILES and InChIs

SMILES:
CCCCCCCCC(=O)CCC
Canonical SMILES:
CCCCCCCCC(=O)CCC
InChI:
InChI=1S/C12H24O/c1-3-5-6-7-8-9-11-12(13)10-4-2/h3-11H2,1-2H3
InChIKey:
AVQSOIZWTINZLU-UHFFFAOYSA-N

Cite this record

CBID:110004 http://www.chembase.cn/molecule-110004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dodecan-4-one
IUPAC Traditional name
dodecan-4-one
Synonyms
n-Octyl n-propyl ketone
4-Dodecanone
4-DODECANONE
4-十二酮
CAS Number
6137-26-4
EC Number
228-116-9
MDL Number
MFCD00015300
Beilstein Number
1703138
PubChem SID
162096338
PubChem CID
80226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6193323  LogD (pH = 7.4) 4.6193323 
Log P 4.6193323  Molar Refractivity 57.6556 cm3
Polarizability 22.924746 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
65°C/0.25mm expand Show data source
Density
0.830 expand Show data source
Refractive Index
1.4310 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213357 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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