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15771-06-9 molecular structure
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5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one

ChemBase ID: 45097
Molecular Formular: C13H12O4
Molecular Mass: 232.23198
Monoisotopic Mass: 232.07355886
SMILES and InChIs

SMILES:
c1(c(=O)cc(oc1)CO)OCc1ccccc1
Canonical SMILES:
OCc1occ(c(=O)c1)OCc1ccccc1
InChI:
InChI=1S/C13H12O4/c14-7-11-6-12(15)13(9-16-11)17-8-10-4-2-1-3-5-10/h1-6,9,14H,7-8H2
InChIKey:
ZGEXYNBHYVEWKT-UHFFFAOYSA-N

Cite this record

CBID:45097 http://www.chembase.cn/molecule-45097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
IUPAC Traditional name
5-(benzyloxy)-2-(hydroxymethyl)pyran-4-one
Synonyms
5-(Benzyloxy)-2-(hydroxymethyl)-4H-pyran-4-one
CAS Number
15771-06-9
MDL Number
MFCD01927596
PubChem SID
162049860
PubChem CID
901598

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.349785  H Acceptors
H Donor LogD (pH = 5.5) 1.3368185 
LogD (pH = 7.4) 1.3368185  Log P 1.3368185 
Molar Refractivity 64.6295 cm3 Polarizability 24.090168 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132 - 134 °C expand Show data source
132-134°C expand Show data source
96 - 98°C expand Show data source
Partition Coefficient
1.127 expand Show data source
Hydrophobicity(logP)
0.687 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
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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