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1087-21-4 molecular structure
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1,3-bis(prop-2-en-1-yl) benzene-1,3-dicarboxylate

ChemBase ID: 108261
Molecular Formular: C14H14O4
Molecular Mass: 246.25856
Monoisotopic Mass: 246.08920893
SMILES and InChIs

SMILES:
C=CCOC(=O)c1cc(ccc1)C(=O)OCC=C
Canonical SMILES:
C=CCOC(=O)c1cccc(c1)C(=O)OCC=C
InChI:
InChI=1S/C14H14O4/c1-3-8-17-13(15)11-6-5-7-12(10-11)14(16)18-9-4-2/h3-7,10H,1-2,8-9H2
InChIKey:
OOORLLSLMPBSPT-UHFFFAOYSA-N

Cite this record

CBID:108261 http://www.chembase.cn/molecule-108261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(prop-2-en-1-yl) benzene-1,3-dicarboxylate
IUPAC Traditional name
1,3-bis(prop-2-en-1-yl) benzene-1,3-dicarboxylate
Synonyms
DIALLYL ISOPHTHALATE
CAS Number
1087-21-4
EC Number
214-122-9
PubChem SID
162094025
PubChem CID
66183

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206710 external link Add to cart Please log in.
Data Source Data ID
PubChem 66183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4426994  LogD (pH = 7.4) 3.4426994 
Log P 3.4426994  Molar Refractivity 68.434 cm3
Polarizability 26.053043 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
CZ4230000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206710 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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