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5027-32-7 molecular structure
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3,4-diacetylhexane-2,5-dione

ChemBase ID: 112082
Molecular Formular: C10H14O4
Molecular Mass: 198.21576
Monoisotopic Mass: 198.08920893
SMILES and InChIs

SMILES:
CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C
Canonical SMILES:
CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C
InChI:
InChI=1S/C10H14O4/c1-5(11)9(6(2)12)10(7(3)13)8(4)14/h9-10H,1-4H3
InChIKey:
CSKRBHOAJUMOKJ-UHFFFAOYSA-N

Cite this record

CBID:112082 http://www.chembase.cn/molecule-112082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-diacetylhexane-2,5-dione
IUPAC Traditional name
3,4-diacetylhexane-2,5-dione
Synonyms
TETRA ACETYL ETHANE
CAS Number
5027-32-7
EC Number
225-718-3
PubChem SID
162096930
PubChem CID
78730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05222459 external link Add to cart Please log in.
Data Source Data ID
PubChem 78730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.718695  H Acceptors
H Donor LogD (pH = 5.5) -3.7458642 
LogD (pH = 7.4) -3.8083317  Log P 0.38937688 
Molar Refractivity 50.3248 cm3 Polarizability 19.50663 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
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05222459 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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