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59036-89-4 molecular structure
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ethyl 2,4-diethoxybenzoate

ChemBase ID: 145924
Molecular Formular: C13H18O4
Molecular Mass: 238.27962
Monoisotopic Mass: 238.12050906
SMILES and InChIs

SMILES:
CCOc1ccc(c(c1)OCC)C(=O)OCC
Canonical SMILES:
CCOc1ccc(c(c1)OCC)C(=O)OCC
InChI:
InChI=1S/C13H18O4/c1-4-15-10-7-8-11(13(14)17-6-3)12(9-10)16-5-2/h7-9H,4-6H2,1-3H3
InChIKey:
XCKIALVAGKRVNP-UHFFFAOYSA-N

Cite this record

CBID:145924 http://www.chembase.cn/molecule-145924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,4-diethoxybenzoate
IUPAC Traditional name
ethyl 2,4-diethoxybenzoate
Synonyms
Ethyl 2,4-diethoxybenzoate
2,4-二乙氧基苯甲酸乙酯
CAS Number
59036-89-4
MDL Number
MFCD03427021
PubChem SID
24877608
162240124
PubChem CID
585986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
528676 external link Add to cart Please log in.
Data Source Data ID
PubChem 585986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7318041  LogD (pH = 7.4) 2.7318041 
Log P 2.7318041  Molar Refractivity 65.2555 cm3
Polarizability 25.318638 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120 °C(lit.) expand Show data source
Density
1.059 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5195(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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(C2H5O)2C6H3CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528676 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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