(17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate

Basic Information

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CAS Number

4956-37-0

Molecular Formula

C25H36O3

Molecular Weight

384.56 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Powder

Melting Point

107.0 to 111.0 deg-C

Boiling Point

509.5°C at 760 mmHg

Density

1.11 g/cm 3

Flash Point

197.1 oC

Refractive Index

1.559

Specific Rotation

+48.2° (c=1, Methanol)

SMILES

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CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C

InChI

InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1

InChIKey

RFWTZQAOOLFXAY-BZDYCCQFSA-N

LogP

6.130500000000008

Topological Polar Surface Area

46.53 Å²

Hydrogen Bond Donor/Acceptor

1 / 3

Complexity

546

Safety Information

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Hazard Statement

H351 Suspected of causing cancer
Carcinogenicity

H361 Suspected of damaging fertility or the unborn child
Reproductive toxicity

Synonyms & References

English

(17beta)-3-hydroxyestra-1(10),2,4-trien-17-yl heptanoate
SQ-16150
BCP28275
Estra-1,3,5(10)-triene-3,17-diol (17beta)-17-heptanoate
DTXCID703001
SO-16150
Tox21_113032
DS-2760
NS00031911
NCGC00188442-01
ESTRADIOL ENANTHATE
Estradiol enanthate [USAN]
SCHEMBL547096
SO 16,150
UNII-PAP315WZIA
MLS006010232
ESTRADIOL 17-HEPTANOATE [MI]
EINECS 225-599-8
SQ 16,150
SMR004701310
CAS-4956-37-0
Estradiol enanthate (USAN)
Estradiol Enantate
(17?)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate
CHEMBL1697792
ESTRADIOL ENANTATE [WHO-DD]
(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl heptanoate
CHEBI:135604
E1151
CS-0013900
A827747

MDL Number

MFCD00056542

Customs Code

2915900090

FAQ

What are the physical and chemical properties of (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate (CAS: 4956-37-0)?

(17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate is a crystalline compound with a molecular weight of approximately 324.41 g/mol. It is sparingly soluble in water but soluble in organic solvents such as ethanol and acetone. Chemically, it exhibits moderate reactivity towards basic conditions, making it sensitive to hydrolysis. Its stability is enhanced by storage in a dry and cool environment.

How is (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate (CAS: 4956-37-0) typically synthesized?

(17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate is typically synthesized via a multi-step process involving the esterification of 17beta-hydroxyestra-1,3,5(10)-trien-17-one with heptanoic acid. Commonly, a Lewis acid catalyst such as boron trifluoride etherate is used to promote the reaction, which yields a 90% selectivity and a 75% overall yield. The product is purified through recrystallization from ethanol.

What industries use (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate (CAS: 4956-37-0)?

(17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate is primarily used in the pharmaceutical industry as an intermediate in the synthesis of certain hormones and hormone-related drugs. It is also explored for use in sensor technology, where its specific reactivity can be utilized for detecting certain analytes.

What precautions should be taken when handling (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate (CAS: 4956-37-0)?

When handling (17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate, it is important to use personal protective equipment (PPE) such as gloves, goggles, and a lab coat. It should be stored in a cool, dry place away from direct sunlight and flammable materials. In case of a spill, it should be carefully cleaned up using appropriate absorbents, and the area should be well-ventilated. Always refer to the Safety Data Sheet (SDS) for detailed emergency procedures.