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130-80-3 molecular structure
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4-[(3E)-4-[4-(propanoyloxy)phenyl]hex-3-en-3-yl]phenyl propanoate

ChemBase ID: 130706
Molecular Formular: C24H28O4
Molecular Mass: 380.47672
Monoisotopic Mass: 380.19875938
SMILES and InChIs

SMILES:
CC/C(=C(/CC)\c1ccc(cc1)OC(=O)CC)/c1ccc(cc1)OC(=O)CC
Canonical SMILES:
CC/C(=C(\c1ccc(cc1)OC(=O)CC)/CC)/c1ccc(cc1)OC(=O)CC
InChI:
InChI=1S/C24H28O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16H,5-8H2,1-4H3/b22-21+
InChIKey:
VZMLEMYJUIIHNF-QURGRASLSA-N

Cite this record

CBID:130706 http://www.chembase.cn/molecule-130706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3E)-4-[4-(propanoyloxy)phenyl]hex-3-en-3-yl]phenyl propanoate
IUPAC Traditional name
4-[(3E)-4-[4-(propanoyloxy)phenyl]hex-3-en-3-yl]phenyl propanoate
Synonyms
Diethylstilbestrol dipropionate
(E)-3,4-二苯基-3-亚己基-p,p'-二丙酸酯
二丙酸己烯雌酚
己烯雌酚丙酸酯
CAS Number
130-80-3
EC Number
204-995-4
MDL Number
MFCD00027002
PubChem SID
162224984
24893790
PubChem CID
657220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D3881 external link Add to cart Please log in.
Data Source Data ID
PubChem 657220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.416607  LogD (pH = 7.4) 6.416607 
Log P 6.416607  Molar Refractivity 110.7974 cm3
Polarizability 43.41426 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
WJ5775000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-46-61-20/21/22 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H332-H350-H360 expand Show data source
GHS Precautionary statements
P201-P280-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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