Home > Compound List > Compound details
84-19-5 molecular structure
click picture or here to close

4-{4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl}phenyl acetate

ChemBase ID: 156344
Molecular Formular: C22H22O4
Molecular Mass: 350.40768
Monoisotopic Mass: 350.15180918
SMILES and InChIs

SMILES:
C/C=C(/C(=C/C)/c1ccc(cc1)OC(=O)C)\c1ccc(cc1)OC(=O)C
Canonical SMILES:
C/C=C(/C(=C/C)/c1ccc(cc1)OC(=O)C)\c1ccc(cc1)OC(=O)C
InChI:
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3
InChIKey:
YWLLGDVBTLPARJ-UHFFFAOYSA-N

Cite this record

CBID:156344 http://www.chembase.cn/molecule-156344.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl}phenyl acetate
IUPAC Traditional name
4-{4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl}phenyl acetate
Synonyms
3,4-Bis(4-acetoxyphenyl)-2,4-hexadiene
Dienestrol diacetate solution
3,4-双(4-乙酰苯基)-2,4-己二烯
双烯雌酚乙酸酯 溶液
CAS Number
84-19-5
EC Number
200-835-2
MDL Number
MFCD00063286
PubChem SID
162250482
PubChem CID
5805243

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33974 external link Add to cart Please log in.
Data Source Data ID
PubChem 5805243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6536136  LogD (pH = 7.4) 4.6536136 
Log P 4.6536136  Molar Refractivity 102.6602 cm3
Polarizability 39.48531 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
2 °C expand Show data source
35.6 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H319-H332 expand Show data source
GHS Precautionary statements
P210-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
Concentration
100 ng/mL in acetonitrile expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C22H22O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33974 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle