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13221-94-8 molecular structure
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3-tert-butylpentane-2,4-dione

ChemBase ID: 42256
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
C(C(C)(C)C)(C(=O)C)C(=O)C
Canonical SMILES:
CC(=O)C(C(C)(C)C)C(=O)C
InChI:
InChI=1S/C9H16O2/c1-6(10)8(7(2)11)9(3,4)5/h8H,1-5H3
InChIKey:
YTSTYSFZVKPLAT-UHFFFAOYSA-N

Cite this record

CBID:42256 http://www.chembase.cn/molecule-42256.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-tert-butylpentane-2,4-dione
IUPAC Traditional name
3-tert-butylpentane-2,4-dione
Synonyms
3-(tert-Butyl)-2,4-pentanedione
3-(tert-Butyl)pentane-2,4-dione, tech grade
CAS Number
13221-94-8
MDL Number
MFCD01846256
PubChem SID
162047019
PubChem CID
266066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 266066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.696963  H Acceptors
H Donor LogD (pH = 5.5) 1.9027522 
LogD (pH = 7.4) 1.9025376  Log P 1.9027549 
Molar Refractivity 44.2892 cm3 Polarizability 17.45102 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90% Tech expand Show data source
tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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