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428847-37-4 molecular structure
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3-ethoxy-4-(prop-2-yn-1-yloxy)benzaldehyde

ChemBase ID: 12962
Molecular Formular: C12H12O3
Molecular Mass: 204.22188
Monoisotopic Mass: 204.07864424
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C=O)OCC)OCC#C
Canonical SMILES:
C#CCOc1ccc(cc1OCC)C=O
InChI:
InChI=1S/C12H12O3/c1-3-7-15-11-6-5-10(9-13)8-12(11)14-4-2/h1,5-6,8-9H,4,7H2,2H3
InChIKey:
PODDLMWNBNRQJK-UHFFFAOYSA-N

Cite this record

CBID:12962 http://www.chembase.cn/molecule-12962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
IUPAC Traditional name
3-ethoxy-4-(prop-2-yn-1-yloxy)benzaldehyde
Synonyms
3-ethoxy-4-(prop-2-ynyloxy)benzaldehyde
3-Ethoxy-4-prop-2-ynyloxy-benzaldehyde
CAS Number
428847-37-4
MDL Number
MFCD02380174
PubChem SID
160976269
PubChem CID
2068120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2068120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9552966  LogD (pH = 7.4) 1.9552966 
Log P 1.9552966  Molar Refractivity 57.8972 cm3
Polarizability 21.686844 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)
2.579 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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