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54901-09-6 molecular structure
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ethyl 3-(3,5-dimethoxyphenyl)propanoate

ChemBase ID: 65852
Molecular Formular: C13H18O4
Molecular Mass: 238.27962
Monoisotopic Mass: 238.12050906
SMILES and InChIs

SMILES:
C(=O)(CCc1cc(cc(c1)OC)OC)OCC
Canonical SMILES:
CCOC(=O)CCc1cc(OC)cc(c1)OC
InChI:
InChI=1S/C13H18O4/c1-4-17-13(14)6-5-10-7-11(15-2)9-12(8-10)16-3/h7-9H,4-6H2,1-3H3
InChIKey:
NKOHJJUVRVNYPI-UHFFFAOYSA-N

Cite this record

CBID:65852 http://www.chembase.cn/molecule-65852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(3,5-dimethoxyphenyl)propanoate
IUPAC Traditional name
ethyl 3-(3,5-dimethoxyphenyl)propanoate
Synonyms
Ethyl 3-(3,5-dimethoxyphenyl)propanoate
CAS Number
54901-09-6
MDL Number
MFCD09028808
PubChem SID
162031591
PubChem CID
23087528

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 23087528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2429223  LogD (pH = 7.4) 2.2429223 
Log P 2.2429223  Molar Refractivity 64.4107 cm3
Polarizability 25.343573 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
335°C expand Show data source
Density
1.067 expand Show data source
Refractive Index
1.492 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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