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29638-71-9 molecular structure
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3-[(2E)-3-phenylprop-2-en-1-yl]pentane-2,4-dione

ChemBase ID: 41148
Molecular Formular: C14H16O2
Molecular Mass: 216.27564
Monoisotopic Mass: 216.11502975
SMILES and InChIs

SMILES:
C(C(=O)C)(C(=O)C)C/C=C/c1ccccc1
Canonical SMILES:
CC(=O)C(C(=O)C)C/C=C/c1ccccc1
InChI:
InChI=1S/C14H16O2/c1-11(15)14(12(2)16)10-6-9-13-7-4-3-5-8-13/h3-9,14H,10H2,1-2H3/b9-6+
InChIKey:
PGEPOVPAPVUGAJ-RMKNXTFCSA-N

Cite this record

CBID:41148 http://www.chembase.cn/molecule-41148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2E)-3-phenylprop-2-en-1-yl]pentane-2,4-dione
IUPAC Traditional name
3-[(2E)-3-phenylprop-2-en-1-yl]pentane-2,4-dione
Synonyms
3-(3-Phenyl-2-propenyl)-2,4-pentanedione
CAS Number
29638-71-9
MDL Number
MFCD03425758
PubChem SID
162045911
PubChem CID
5706821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.566919  H Acceptors
H Donor LogD (pH = 5.5) 3.059408 
LogD (pH = 7.4) 3.059379  Log P 3.0594084 
Molar Refractivity 65.6791 cm3 Polarizability 25.047018 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
160 - 164 °C @ 3mm Hg expand Show data source
160-164°C/3mm expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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