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6175-49-1 molecular structure
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dodecan-2-one

ChemBase ID: 153081
Molecular Formular: C12H24O
Molecular Mass: 184.31836
Monoisotopic Mass: 184.18271539
SMILES and InChIs

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

Cite this record

CBID:153081 http://www.chembase.cn/molecule-153081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dodecan-2-one
IUPAC Traditional name
methyl decyl ketone
Synonyms
n-Decyl methyl ketone
Dodecan-2-one
Decyl methyl ketone
2-Dodecanone
癸基甲基酮
2-十二酮
CAS Number
6175-49-1
EC Number
228-222-5
MDL Number
MFCD00015064
Beilstein Number
1703135
PubChem SID
24858566
162247221
PubChem CID
22556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.643448  H Acceptors
H Donor LogD (pH = 5.5) 4.363365 
LogD (pH = 7.4) 4.363365  Log P 4.363365 
Molar Refractivity 57.6297 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)
Melting Point
17-20 °C expand Show data source
17-20°C expand Show data source
Boiling Point
247 °C(lit.) expand Show data source
247°C expand Show data source
Flash Point
110°C(230°F) expand Show data source
226.4 °F expand Show data source
Density
0.820 expand Show data source
0.828 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4330 expand Show data source
n20/D 1.433 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Hazard statements
H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
95+% expand Show data source
98+% expand Show data source
Linear Formula
CH3(CH2)9COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 30720 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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