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2612-56-8 molecular structure
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1,2-diethoxy-4-methylbenzene

ChemBase ID: 141908
Molecular Formular: C11H16O2
Molecular Mass: 180.24354
Monoisotopic Mass: 180.11502975
SMILES and InChIs

SMILES:
CCOc1ccc(cc1OCC)C
Canonical SMILES:
CCOc1cc(C)ccc1OCC
InChI:
InChI=1S/C11H16O2/c1-4-12-10-7-6-9(3)8-11(10)13-5-2/h6-8H,4-5H2,1-3H3
InChIKey:
ABJOFFUIJZDZBE-UHFFFAOYSA-N

Cite this record

CBID:141908 http://www.chembase.cn/molecule-141908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diethoxy-4-methylbenzene
IUPAC Traditional name
1,2-diethoxy-4-methylbenzene
Synonyms
3,4-Diethoxytoluene
3,4-二乙氧基甲苯
CAS Number
2612-56-8
EC Number
220-039-9
MDL Number
MFCD05664384
PubChem SID
162236141
24882565
PubChem CID
75788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
633593 external link Add to cart Please log in.
Data Source Data ID
PubChem 75788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8849406  LogD (pH = 7.4) 2.8849406 
Log P 2.8849406  Molar Refractivity 53.5228 cm3
Polarizability 20.81315 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
102 °C expand Show data source
215.6 °F expand Show data source
Density
1.000 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5080(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-36/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C11H16O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 633593 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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