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105211-78-7 molecular structure
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methyl 4-hydroxy-3-propylbenzoate

ChemBase ID: 66346
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)O)CCC)OC
Canonical SMILES:
CCCc1cc(ccc1O)C(=O)OC
InChI:
InChI=1S/C11H14O3/c1-3-4-8-7-9(11(13)14-2)5-6-10(8)12/h5-7,12H,3-4H2,1-2H3
InChIKey:
BBGUEJVSGMTLIT-UHFFFAOYSA-N

Cite this record

CBID:66346 http://www.chembase.cn/molecule-66346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-hydroxy-3-propylbenzoate
IUPAC Traditional name
methyl 4-hydroxy-3-propylbenzoate
Synonyms
Methyl 4-hydroxy-3-propylbenzoate
CAS Number
105211-78-7
MDL Number
MFCD05864727
PubChem SID
162032084
PubChem CID
11805593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11805593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.798245  H Acceptors
H Donor LogD (pH = 5.5) 3.075499 
LogD (pH = 7.4) 3.0588074  Log P 3.0757163 
Molar Refractivity 54.3074 cm3 Polarizability 20.80124 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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