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583-05-1 molecular structure
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1-phenylpentane-1,4-dione

ChemBase ID: 302324
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
CC(=O)CCC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)CCC(=O)C
InChI:
InChI=1S/C11H12O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey:
RBLXWIPBPPVLPU-UHFFFAOYSA-N

Cite this record

CBID:302324 http://www.chembase.cn/molecule-302324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylpentane-1,4-dione
IUPAC Traditional name
1-phenylpentane-1,4-dione
Synonyms
1-Phenyl-1,4-pentanedione
1-苯基-1,4-戊二酮
CAS Number
583-05-1
MDL Number
MFCD00092889
Beilstein Number
908230

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.089743  H Acceptors
H Donor LogD (pH = 5.5) 1.6853817 
LogD (pH = 7.4) 1.6853815  Log P 1.6853817 
Molar Refractivity 50.9052 cm3 Polarizability 19.65825 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)
Boiling Point
158-162°C/12mm expand Show data source
Refractive Index
1.5330 expand Show data source
TSCA Listed
expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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