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54135-60-3 molecular structure
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2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione

ChemBase ID: 151831
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
C1CC(=O)C(C(=O)C1)CC1C(=O)CCCC1=O
Canonical SMILES:
O=C1CCCC(=O)C1CC1C(=O)CCCC1=O
InChI:
InChI=1S/C13H16O4/c14-10-3-1-4-11(15)8(10)7-9-12(16)5-2-6-13(9)17/h8-9H,1-7H2
InChIKey:
ILUMEPMGPCKGHH-UHFFFAOYSA-N

Cite this record

CBID:151831 http://www.chembase.cn/molecule-151831.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
IUPAC Traditional name
2-[(2,6-dioxocyclohexyl)methyl]cyclohexane-1,3-dione
Synonyms
2,2′-Methylenebis(1,3-cyclohexanedione)
2,2′-亚甲基双(1,3-环己二酮)
CAS Number
54135-60-3
EC Number
258-989-1
MDL Number
MFCD00192291
PubChem SID
162245977
PubChem CID
2748618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
389552 external link Add to cart Please log in.
Data Source Data ID
PubChem 2748618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.361347  H Acceptors
H Donor LogD (pH = 5.5) 1.8194939 
LogD (pH = 7.4) 1.8190291  Log P 1.8194999 
Molar Refractivity 60.627 cm3 Polarizability 23.566492 Å3
Polar Surface Area 68.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H16O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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