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2029-94-9 molecular structure
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3,4-diethoxybenzaldehyde

ChemBase ID: 25906
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C=O)OCC)OCC
Canonical SMILES:
CCOc1cc(C=O)ccc1OCC
InChI:
InChI=1S/C11H14O3/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-8H,3-4H2,1-2H3
InChIKey:
SSTRYEXQYQGGAS-UHFFFAOYSA-N

Cite this record

CBID:25906 http://www.chembase.cn/molecule-25906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-diethoxybenzaldehyde
IUPAC Traditional name
benzaldehyde, 3,4-diethoxy-
Synonyms
3,4-Diethoxybenzaldehyde
3,4-Diethoxybenzaldehyde
3,4-二乙氧基苯甲醛
CAS Number
2029-94-9
EC Number
217-979-7
MDL Number
MFCD00016607
PubChem SID
160989213
24880209
PubChem CID
74847

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0840216  LogD (pH = 7.4) 2.0840216 
Log P 2.0840216  Molar Refractivity 55.0656 cm3
Polarizability 20.942053 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)
Boiling Point
293-294 °C(lit.) expand Show data source
Density
1.097 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5570(lit.) expand Show data source
Hydrophobicity(logP)
2.508 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
C6H3(OC2H5)2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 564929 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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