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118-60-5 molecular structure
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2-(octyloxy)benzoate

ChemBase ID: 180136
Molecular Formular: C15H21O3-
Molecular Mass: 249.32544
Monoisotopic Mass: 249.14906953
SMILES and InChIs

SMILES:
c1(C(=O)[O-])c(OCCCCCCCC)cccc1
Canonical SMILES:
CCCCCCCCOc1ccccc1C(=O)[O-]
InChI:
InChI=1S/C15H22O3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3,(H,16,17)/p-1
InChIKey:
VSDNNWKISVRDNT-UHFFFAOYSA-M

Cite this record

CBID:180136 http://www.chembase.cn/molecule-180136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(octyloxy)benzoate
IUPAC Traditional name
2-(octyloxy)benzoate
Synonyms
Octyl-salicylate
CAS Number
118-60-5
PubChem SID
164236046
PubChem CID
21888892

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 21888892 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7201285  H Acceptors
H Donor LogD (pH = 5.5) 2.7959712 
LogD (pH = 7.4) 1.2780794  Log P 4.575331 
Molar Refractivity 82.8921 cm3 Polarizability 27.975601 Å3
Polar Surface Area 49.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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