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138833-46-2 molecular structure
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octadecyl 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate

ChemBase ID: 158501
Molecular Formular: C38H48O5
Molecular Mass: 584.78472
Monoisotopic Mass: 584.35017464
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(cc2oc2cc(=O)ccc12)O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1c1c2ccc(=O)cc2oc2c1ccc(c2)O
InChI:
InChI=1S/C38H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-42-38(41)32-21-18-17-20-31(32)37-33-24-22-29(39)27-35(33)43-36-28-30(40)23-25-34(36)37/h17-18,20-25,27-28,39H,2-16,19,26H2,1H3
InChIKey:
UDHKRSZNYLYOEP-UHFFFAOYSA-N

Cite this record

CBID:158501 http://www.chembase.cn/molecule-158501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octadecyl 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoate
IUPAC Traditional name
octadecyl 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
Synonyms
ETH 7061
Fluorescein octadecyl ester
Chromoionophore XI
荧光素十八烷基酯
生色离子载体 XI
CAS Number
138833-46-2
MDL Number
MFCD00467709
Beilstein Number
6626911
PubChem SID
24856427
162252637
PubChem CID
5179133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
27102 external link Add to cart Please log in.
Data Source Data ID
PubChem 5179133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.4185195  H Acceptors
H Donor LogD (pH = 5.5) 10.856386 
LogD (pH = 7.4) 9.907526  Log P 10.906751 
Molar Refractivity 186.4693 cm3 Polarizability 67.79376 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
Selectophore™ expand Show data source
Empirical Formula (Hill Notation)
C38H48O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 27102 external link
General description
Visit our Sensor Applications portal to learn more.
Other Notes
Chromoionophore in chloride-selective optodes1; Ionophore used in an alcohol-selective electrode2; Lipophilic pH indicator3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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