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6935-23-5 molecular structure
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4-(benzyloxy)phenyl octadecanoate

ChemBase ID: 109730
Molecular Formular: C31H46O3
Molecular Mass: 466.69514
Monoisotopic Mass: 466.34469533
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(OCc2ccccc2)cc1
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C31H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-31(32)34-30-25-23-29(24-26-30)33-27-28-20-17-16-18-21-28/h16-18,20-21,23-26H,2-15,19,22,27H2,1H3
InChIKey:
UCRLEKRZANBRGU-UHFFFAOYSA-N

Cite this record

CBID:109730 http://www.chembase.cn/molecule-109730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)phenyl octadecanoate
IUPAC Traditional name
4-(benzyloxy)phenyl octadecanoate
Synonyms
4-BENZYLOXYPHENYL STEARATE
CAS Number
6935-23-5
PubChem SID
162095546
PubChem CID
246519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05212361 external link Add to cart Please log in.
Data Source Data ID
PubChem 246519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.516375  LogD (pH = 7.4) 10.516375 
Log P 10.516375  Molar Refractivity 141.9081 cm3
Polarizability 56.38069 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds 21  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212361 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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