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63837-33-2 molecular structure
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2-ethyl-4-(4-phenoxyphenoxymethyl)-1,3-dioxolane

ChemBase ID: 157102
Molecular Formular: C18H20O4
Molecular Mass: 300.349
Monoisotopic Mass: 300.13615912
SMILES and InChIs

SMILES:
CCC1OCC(O1)COc1ccc(cc1)Oc1ccccc1
Canonical SMILES:
CCC1OCC(O1)COc1ccc(cc1)Oc1ccccc1
InChI:
InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3
InChIKey:
ZDOOQPFIGYHZFV-UHFFFAOYSA-N

Cite this record

CBID:157102 http://www.chembase.cn/molecule-157102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-4-(4-phenoxyphenoxymethyl)-1,3-dioxolane
IUPAC Traditional name
diofenolan
Synonyms
Diofenolan
苯虫醚
CAS Number
63837-33-2
MDL Number
MFCD01863142
PubChem SID
24869817
162251239
PubChem CID
4578030

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
31668 external link Add to cart Please log in.
Data Source Data ID
PubChem 4578030 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.08666  LogD (pH = 7.4) 4.08666 
Log P 4.08666  Molar Refractivity 82.6708 cm3
Polarizability 33.03406 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
114 °C expand Show data source
237.2 °F expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H331-H400 expand Show data source
GHS Precautionary statements
P261-P273-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Description
mixture of diastereomers expand Show data source
Empirical Formula (Hill Notation)
C18H20O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31668 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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