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109684-03-9 molecular structure
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benzyl 2-hydroxy-4-phenylbutanoate

ChemBase ID: 161622
Molecular Formular: C17H18O3
Molecular Mass: 270.32302
Monoisotopic Mass: 270.12559444
SMILES and InChIs

SMILES:
c1cccc(c1)COC(=O)C(CCc1ccccc1)O
Canonical SMILES:
O=C(C(CCc1ccccc1)O)OCc1ccccc1
InChI:
InChI=1S/C17H18O3/c18-16(12-11-14-7-3-1-4-8-14)17(19)20-13-15-9-5-2-6-10-15/h1-10,16,18H,11-13H2
InChIKey:
IVUUDHWOGKEQAN-UHFFFAOYSA-N

Cite this record

CBID:161622 http://www.chembase.cn/molecule-161622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2-hydroxy-4-phenylbutanoate
IUPAC Traditional name
benzyl 2-hydroxy-4-phenylbutanoate
Synonyms
α-Hydroxy-benzenebutanoic Acid Phenylmethyl Ester
α-Hydroxy-benzenebutanoic Acid Benzyl Ester
rac Benzyl 2-Hydroxy-4-phenylbutyrate
CAS Number
109684-03-9
PubChem SID
162255757
PubChem CID
14032387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B279960 external link Add to cart
PubChem 14032387 external link
Data Source Data ID Price
TRC
B279960 external link Add to cart Please log in.
Data Source Data ID
PubChem 14032387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.693986  H Acceptors
H Donor LogD (pH = 5.5) 3.4994326 
LogD (pH = 7.4) 3.4994304  Log P 3.4994328 
Molar Refractivity 77.4415 cm3 Polarizability 30.512264 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B279960 external link
An intermediate in the preparation of Benazepril metabolites

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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