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73640-74-1 molecular structure
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1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one

ChemBase ID: 84567
Molecular Formular: C16H16O3
Molecular Mass: 256.29644
Monoisotopic Mass: 256.10994437
SMILES and InChIs

SMILES:
O(c1c(c(c(cc1)C(=O)C)O)C)Cc1ccccc1
Canonical SMILES:
Cc1c(OCc2ccccc2)ccc(c1O)C(=O)C
InChI:
InChI=1S/C16H16O3/c1-11-15(9-8-14(12(2)17)16(11)18)19-10-13-6-4-3-5-7-13/h3-9,18H,10H2,1-2H3
InChIKey:
PWGVUHPMXRYALX-UHFFFAOYSA-N

Cite this record

CBID:84567 http://www.chembase.cn/molecule-84567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one
IUPAC Traditional name
1-[4-(benzyloxy)-2-hydroxy-3-methylphenyl]ethanone
Synonyms
1-[4-(Benzyloxy)-2-hydroxy-3-methylphenyl]ethan-1-one
4'-(Benzyloxy)-2'-hydroxy-3'-methylacetophenone
CAS Number
73640-74-1
MDL Number
MFCD00010752
PubChem SID
162071683
PubChem CID
736185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27465 external link Add to cart Please log in.
Data Source Data ID
PubChem 736185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.483849  H Acceptors
H Donor LogD (pH = 5.5) 3.9575467 
LogD (pH = 7.4) 3.957196  Log P 3.9575512 
Molar Refractivity 74.5587 cm3 Polarizability 28.54154 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
89-91°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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