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1216683-89-4 molecular structure
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4-(2H3)methoxy-2,3,6-trimethylbenzaldehyde

ChemBase ID: 173171
Molecular Formular: C11H14O2
Molecular Mass: 178.22766
Monoisotopic Mass: 178.09937969
SMILES and InChIs

SMILES:
c1(c(cc(c(c1C)C=O)C)OC)C
Canonical SMILES:
COc1cc(C)c(c(c1C)C)C=O
InChI:
InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3
InChIKey:
BTOFIDLWQJCUJG-UHFFFAOYSA-N

Cite this record

CBID:173171 http://www.chembase.cn/molecule-173171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2H3)methoxy-2,3,6-trimethylbenzaldehyde
IUPAC Traditional name
4-(2H3)methoxy-2,3,6-trimethylbenzaldehyde
Synonyms
4-Methoxy-2,3,6-trimethyl-benzaldehyde-d3
2,3,6-Trimethyl-p-anisaldehyde-d3
4-Methoxy-2,3,6-trimethylbenzaldehyde-d3
CAS Number
1216683-89-4
PubChem SID
164229081
PubChem CID
45039732

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M269702 external link Add to cart
PubChem 45039732 external link
Data Source Data ID Price
TRC
M269702 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.068341  LogD (pH = 7.4) 3.068341 
Log P 3.068341  Molar Refractivity 54.2288 cm3
Polarizability 20.033094 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Tetrahydrofuran expand Show data source
Apperance
White Crystaline Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Bestmann, H.J., et al.: Liebigs Ann. Chem., 10, 1740 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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