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26215-90-7 molecular structure
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tridecan-4-one

ChemBase ID: 295954
Molecular Formular: C13H26O
Molecular Mass: 198.34494
Monoisotopic Mass: 198.19836545
SMILES and InChIs

SMILES:
CCCCCCCCCC(=O)CCC
Canonical SMILES:
CCCCCCCCCC(=O)CCC
InChI:
InChI=1S/C13H26O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3-12H2,1-2H3
InChIKey:
JWSRUPAFLPWLNO-UHFFFAOYSA-N

Cite this record

CBID:295954 http://www.chembase.cn/molecule-295954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tridecan-4-one
IUPAC Traditional name
tridecan-4-one
Synonyms
n-Propyl n-nonyl ketone
4-Tridecanone
4-十三烷酮
CAS Number
26215-90-7
EC Number
247-519-0
MDL Number
MFCD00027351
PubChem SID
180681485
PubChem CID
98673

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 98673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.063901  LogD (pH = 7.4) 5.063901 
Log P 5.063901  Molar Refractivity 62.2566 cm3
Polarizability 24.77089 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
18-19°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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