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24454-82-8 molecular structure
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2,3-diethoxybenzaldehyde

ChemBase ID: 151864
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
CCOc1cccc(c1OCC)C=O
Canonical SMILES:
CCOc1c(OCC)cccc1C=O
InChI:
InChI=1S/C11H14O3/c1-3-13-10-7-5-6-9(8-12)11(10)14-4-2/h5-8H,3-4H2,1-2H3
InChIKey:
PBXMCIHCBBHGJH-UHFFFAOYSA-N

Cite this record

CBID:151864 http://www.chembase.cn/molecule-151864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-diethoxybenzaldehyde
IUPAC Traditional name
2,3-diethoxybenzaldehyde
Synonyms
2,3-Diethoxybenzaldehyde
2,3-二乙氧基苯甲醛
CAS Number
24454-82-8
MDL Number
MFCD05865164
PubChem SID
24880441
162246010
PubChem CID
10192629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
568384 external link Add to cart Please log in.
Data Source Data ID
PubChem 10192629 external link

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 20.944553 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
95-96 °C/0.4 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.070 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5200(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Linear Formula
(C2H5O)2C6H3CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 568384 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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