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Aromatic building blocks

Isohexestrol

Also known as DL-Hexestrol, Sinestrol, 4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

CAS 5776-72-7Formula C18H22O2Molar mass 270.37 g/mol
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Isohexestrol chemical structure, C18H22O2, CAS 5776-72-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
5776-72-7
Formula
C18H22O2
Molar mass
270.37 g/mol
HS code
290729
Category
Aromatic building blocks

What is Isohexestrol?

Plain description, key identifiers and synonyms

Isohexestrol is a chemical substance with the molecular formula C18H22O2 and a molar mass of 270.37 g/mol. Its CAS registry number is 5776-72-7. The IUPAC name is 4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
CAS number
5776-72-7
Molecular formula
C18H22O2
UNII
O4EC35PE92
InChIKey
PBBGSZCBWVPOOL-ROUUACIJSA-N
InChI
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m0/s1
Canonical SMILES
CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1
Isomeric SMILES
CC[C@@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O

Synonyms

  • DL-Hexestrol
  • Sinestrol
  • 4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
  • DL-Dea
  • (+-)-Hexoestrol
  • Phenol,4'-(1,2-diethylethylene)di-
  • (+-)-Hexestrol
  • (.+-.)-Hexestrol
  • (+-)-4,4'-(1,2-Diethylethylene)diphenol
  • Phenol, (+-)-4,4'-(1,2-diethylethylene)di-
  • Phenol, 4,4'-(1,2-diethylethylene)di-, (+-)-
  • 4,4'-[(3R,4R)-Hexane-3,4-diyl]diphenol
  • Phenol,4'-(1,2-diethylethylene)di-, (+-)-
  • Phenol,4'-(1,2-diethylethylene)di-, (.+-.)-
  • Phenol, 4,4'-(1,2-diethylethylene)di-, (+/-)-
  • Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-(.+-.)-
  • Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-, (+-)-
  • rel-4,4a(2)-[(1R,2R)-1,2-Diethyl-1,2-ethanediyl]bis[phenol]
  • Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-(+-)-
  • Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (R*,R*)-(+-)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
270.37 g/molcalc.
Exact mass
270.162 Dacalc.
LogP (octanol/water)
4.79calc.
Topological polar surface area
40.46 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
2calc.
Rotatable bonds
5calc.
Heavy atoms
20calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc(CCc2ccccc2)cc1

c1ccc(CCc2ccccc2)cc1

2 rings, 14 atoms, the Dibenzyl ring system.

2,216 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Isohexestrol suppliers

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Isohexestrol price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Isohexestrol is traded under.

HS 2907.29Indicative HS code

Polyphenols, phenol-alcohols, other

World exports in 2024
$535M
−27.0% vs 2023, imports $565M
2019 to 2024
Top exporters
  1. India * partner reported17.7%
  2. Germany16.5%
  3. Japan15.8%
Top importers
  1. United States13.1%
  2. Japan8.0%
  3. Belgium7.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Isohexestrol is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Isohexestrol, based on the data on this page

What is Isohexestrol?

Isohexestrol is a chemical substance with the molecular formula C18H22O2 and a molar mass of 270.37 g/mol. Its CAS registry number is 5776-72-7. The IUPAC name is 4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol.

What is the CAS number of Isohexestrol?

The CAS registry number of Isohexestrol is 5776-72-7.

What is the molecular formula and weight of Isohexestrol?

The molecular formula of Isohexestrol is C18H22O2 and its molar mass is 270.37 g/mol.

What is Isohexestrol used for?

Known uses and roles of Isohexestrol include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Isohexestrol hazardous?

No GHS hazard classification for Isohexestrol is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Isohexestrol?

Isohexestrol is usually classified under HS code 290729 (Polyphenols, phenol-alcohols, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Isohexestrol?

Post a free request on CompoundList and suppliers of Isohexestrol will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Isohexestrol?

Suppliers quote Isohexestrol on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Isohexestrol

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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