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42588-57-8 molecular structure
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(2Z)-3-ethoxy-2-methylprop-2-enal

ChemBase ID: 71655
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
C(O/C=C(\C=O)/C)C
Canonical SMILES:
C/C(=C/OCC)/C=O
InChI:
InChI=1S/C6H10O2/c1-3-8-5-6(2)4-7/h4-5H,3H2,1-2H3/b6-5-
InChIKey:
KDOAHVPFGIYCEU-WAYWQWQTSA-N

Cite this record

CBID:71655 http://www.chembase.cn/molecule-71655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3-ethoxy-2-methylprop-2-enal
IUPAC Traditional name
(2Z)-3-ethoxy-2-methylprop-2-enal
Synonyms
(2Z)-3-Ethoxy-2-methylacrylaldehyde
CAS Number
42588-57-8
MDL Number
MFCD00006975
PubChem SID
162037116
PubChem CID
12278948

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 12278948 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6491044  LogD (pH = 7.4) 0.6491044 
Log P 0.6491044  Molar Refractivity 32.2006 cm3
Polarizability 12.307829 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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