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42866-92-2 molecular structure
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1-(2,2-dimethoxyethyl)-4-methoxybenzene

ChemBase ID: 139296
Molecular Formular: C11H16O3
Molecular Mass: 196.24294
Monoisotopic Mass: 196.10994437
SMILES and InChIs

SMILES:
COc1ccc(cc1)CC(OC)OC
Canonical SMILES:
COC(Cc1ccc(cc1)OC)OC
InChI:
InChI=1S/C11H16O3/c1-12-10-6-4-9(5-7-10)8-11(13-2)14-3/h4-7,11H,8H2,1-3H3
InChIKey:
UKVAXOJOOALGOT-UHFFFAOYSA-N

Cite this record

CBID:139296 http://www.chembase.cn/molecule-139296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,2-dimethoxyethyl)-4-methoxybenzene
IUPAC Traditional name
1-(2,2-dimethoxyethyl)-4-methoxybenzene
Synonyms
4-Methoxyphenylacetaldehyde dimethylacetal
4-甲氧基苯乙醛二甲缩醛
CAS Number
42866-92-2
MDL Number
MFCD15144799
PubChem SID
162233544
PubChem CID
554649

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
710113 external link Add to cart Please log in.
Data Source Data ID
PubChem 554649 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0302136  LogD (pH = 7.4) 2.0302136 
Log P 2.0302136  Molar Refractivity 54.7348 cm3
Polarizability 21.514435 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.032 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.504 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
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C11H16O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710113 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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