Home > Compound List > Compound details
4825-53-0 molecular structure
click picture or here to close

4-{4-[4-(propanoyloxy)phenyl]hexan-3-yl}phenyl propanoate

ChemBase ID: 130717
Molecular Formular: C24H30O4
Molecular Mass: 382.4926
Monoisotopic Mass: 382.21440944
SMILES and InChIs

SMILES:
CCC(c1ccc(cc1)OC(=O)CC)C(CC)c1ccc(cc1)OC(=O)CC
Canonical SMILES:
CCC(C(c1ccc(cc1)OC(=O)CC)CC)c1ccc(cc1)OC(=O)CC
InChI:
InChI=1S/C24H30O4/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/h9-16,21-22H,5-8H2,1-4H3
InChIKey:
HZLYMVNJKHJFRO-UHFFFAOYSA-N

Cite this record

CBID:130717 http://www.chembase.cn/molecule-130717.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[4-(propanoyloxy)phenyl]hexan-3-yl}phenyl propanoate
IUPAC Traditional name
4-{4-[4-(propanoyloxy)phenyl]hexan-3-yl}phenyl propanoate
Synonyms
Hexestrol dipropionate
己烷雌酚二丙酸酯
CAS Number
4825-53-0
EC Number
225-400-4
MDL Number
MFCD00057784
PubChem SID
24895824
162224995
PubChem CID
107342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H8387 external link Add to cart Please log in.
Data Source Data ID
PubChem 107342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.5883775  LogD (pH = 7.4) 6.5883775 
Log P 6.5883775  Molar Refractivity 110.214 cm3
Polarizability 43.351246 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 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
Storage Temperature
2-8°C expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

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