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328288-90-0 molecular structure
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2-[(3-hydroxyphenyl)methyl]butanoic acid

ChemBase ID: 82014
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
O=C(C(Cc1cc(ccc1)O)CC)O
Canonical SMILES:
CCC(C(=O)O)Cc1cccc(c1)O
InChI:
InChI=1S/C11H14O3/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9,12H,2,6H2,1H3,(H,13,14)
InChIKey:
APDIHWXZDGCAGL-UHFFFAOYSA-N

Cite this record

CBID:82014 http://www.chembase.cn/molecule-82014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-hydroxyphenyl)methyl]butanoic acid
IUPAC Traditional name
2-[(3-hydroxyphenyl)methyl]butanoic acid
Synonyms
2-(3-Hydroxybenzyl)butanoic acid
CAS Number
328288-90-0
MDL Number
MFCD00814349
PubChem SID
162069133
PubChem CID
2778009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR24715 external link Add to cart Please log in.
Data Source Data ID
PubChem 2778009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3668127  H Acceptors
H Donor LogD (pH = 5.5) 1.577224 
LogD (pH = 7.4) -0.17749959  Log P 2.7395525 
Molar Refractivity 53.123 cm3 Polarizability 20.654358 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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