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350997-70-5 molecular structure
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3-methoxy-4-propoxybenzaldehyde

ChemBase ID: 25889
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)OCCC)OC
Canonical SMILES:
CCCOc1ccc(cc1OC)C=O
InChI:
InChI=1S/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7-8H,3,6H2,1-2H3
InChIKey:
YUWQIFGCZPFOAL-UHFFFAOYSA-N

Cite this record

CBID:25889 http://www.chembase.cn/molecule-25889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-4-propoxybenzaldehyde
IUPAC Traditional name
3-methoxy-4-propoxybenzaldehyde
Synonyms
3-Methoxy-4-n-propoxybenzaldehyde
3-Methoxy-4-propoxybenzaldehyde
3-Methoxy-4-propoxy-benzaldehyde
3-甲氧基-4-丙氧基苯甲醛
CAS Number
350997-70-5
57695-98-4
MDL Number
MFCD00189329
PubChem SID
160989196
PubChem CID
592110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.249736  LogD (pH = 7.4) 2.249736 
Log P 2.249736  Molar Refractivity 54.841 cm3
Polarizability 20.942194 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.508 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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