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57293-23-9 molecular structure
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ethyl (2E)-3-(3-ethoxyphenyl)prop-2-enoate

ChemBase ID: 146821
Molecular Formular: C13H16O3
Molecular Mass: 220.26434
Monoisotopic Mass: 220.10994437
SMILES and InChIs

SMILES:
CCOc1cccc(c1)/C=C/C(=O)OCC
Canonical SMILES:
CCOC(=O)/C=C/c1cccc(c1)OCC
InChI:
InChI=1S/C13H16O3/c1-3-15-12-7-5-6-11(10-12)8-9-13(14)16-4-2/h5-10H,3-4H2,1-2H3/b9-8+
InChIKey:
HCKOJKUUNSOANP-CMDGGOBGSA-N

Cite this record

CBID:146821 http://www.chembase.cn/molecule-146821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-3-(3-ethoxyphenyl)prop-2-enoate
IUPAC Traditional name
ethyl (2E)-3-(3-ethoxyphenyl)prop-2-enoate
Synonyms
Ethyl trans-3-ethoxycinnamate
反-3-乙氧基肉桂酸乙酯
CAS Number
57293-23-9
MDL Number
MFCD02683511
PubChem SID
162241013
24877585
PubChem CID
6003776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
528455 external link Add to cart Please log in.
Data Source Data ID
PubChem 6003776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0712583  LogD (pH = 7.4) 3.0712583 
Log P 3.0712583  Molar Refractivity 63.7894 cm3
Polarizability 24.487322 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
316 °C(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.07 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.556(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 expand Show data source
Purity
97% expand Show data source
Linear Formula
C2H5OC6H4CH=CHCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528455 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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