Home > Compound List > Compound details
22610-99-7 molecular structure
click picture or here to close

4-[(3Z)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

ChemBase ID: 167363
Molecular Formular: C18H20O2
Molecular Mass: 268.3502
Monoisotopic Mass: 268.14632988
SMILES and InChIs

SMILES:
C(=C(\CC)/c1ccc(cc1)O)(/c1ccc(cc1)O)\CC
Canonical SMILES:
CC/C(=C(/c1ccc(cc1)O)\CC)/c1ccc(cc1)O
InChI:
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17-
InChIKey:
RGLYKWWBQGJZGM-ZCXUNETKSA-N

Cite this record

CBID:167363 http://www.chembase.cn/molecule-167363.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3Z)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
IUPAC Traditional name
4-[(3Z)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
Synonyms
4,4'-[(1Z)-1,2-Diethyl-1,2-ethenediyl]bis-phenol
(Z)-3,4-Bis(4-hydroxyphenyl)-3-hexene
(Z)-DES
cis-Diethylstilbestrol
cis-Diethyl Stilbestrol
CAS Number
22610-99-7
PubChem SID
162261496
PubChem CID
688057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D445025 external link Add to cart
PubChem 688057 external link
Data Source Data ID Price
TRC
D445025 external link Add to cart Please log in.
Data Source Data ID
PubChem 688057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.129198  H Acceptors
H Donor LogD (pH = 5.5) 5.1937814 
LogD (pH = 7.4) 5.185866  Log P 5.193883 
Molar Refractivity 83.2406 cm3 Polarizability 32.122524 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
169-171°C expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D445025 external link
A synthetic, nonsteroidal estrogen.Recomended solvents are DMSO, DMF and ethanol, even in these solvents do not store in solution for any prolonged period of time.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • White, W. A. et. al.: J. Agric. Food Chem. 19(2)
  • • 388-390 (1971).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle