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23894-54-4 molecular structure
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6-hydroxy-1-phenylhexane-1,3-dione

ChemBase ID: 39846
Molecular Formular: C12H14O3
Molecular Mass: 206.23776
Monoisotopic Mass: 206.09429431
SMILES and InChIs

SMILES:
C(=O)(CC(=O)CCCO)c1ccccc1
Canonical SMILES:
OCCCC(=O)CC(=O)c1ccccc1
InChI:
InChI=1S/C12H14O3/c13-8-4-7-11(14)9-12(15)10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2
InChIKey:
ABRRTHDEPSSYPT-UHFFFAOYSA-N

Cite this record

CBID:39846 http://www.chembase.cn/molecule-39846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-1-phenylhexane-1,3-dione
IUPAC Traditional name
6-hydroxy-1-phenylhexane-1,3-dione
Synonyms
6-Hydroxy-1-phenyl-1,3-hexanedione
CAS Number
23894-54-4
MDL Number
MFCD00052462
PubChem SID
161003153
PubChem CID
2763344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.246953  H Acceptors
H Donor LogD (pH = 5.5) 1.4610955 
LogD (pH = 7.4) 1.455043  Log P 1.4611732 
Molar Refractivity 57.5126 cm3 Polarizability 22.122686 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43 - 46 °C expand Show data source
43-46°C 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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