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Builders and chelating agents

Thymolphthalexon

Also known as N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine), Thymolphthalexone, 3',3''-Bis[N,N-di(carboxymethyl)aminomethyl]thymolphthalein

CAS 1913-93-5Formula C38H44N2O12Molar mass 720.77 g/molEC 217-627-2
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Thymolphthalexon chemical structure, C38H44N2O12, CAS 1913-93-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1913-93-5
Formula
C38H44N2O12
Molar mass
720.77 g/mol
EC number
217-627-2
HS code
293220
Category
Builders and chelating agents

What is Thymolphthalexon?

Plain description, key identifiers and synonyms

Thymolphthalexon is a chemical substance with the molecular formula C38H44N2O12 and a molar mass of 720.77 g/mol. Its CAS registry number is 1913-93-5. The IUPAC name is 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
CAS number
1913-93-5 CAS number cross-checked
EC number
217-627-2
Molecular formula
C38H44N2O12
MDL number
MFCD00001619
InChIKey
AGXCADFSYJNMEG-UHFFFAOYSA-N
InChI
InChI=1S/C38H44N2O12/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
SMILES (canonical and isomeric)
CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)O)C

Synonyms

  • N,N'-((3-Oxo-1(3H)-isobenzofuranylidene)bis((6-hydroxy-2-methyl-5-(1-methylethyl)-3,1-phenylene)methylene))bis(N-(carboxymethyl)glycine)
  • Thymolphthalexone
  • 3',3''-Bis[N,N-di(carboxymethyl)aminomethyl]thymolphthalein
  • Thymolphthalein-3,3'-bismethyliminodiacetic acid
  • Thymolphthalein complexing agent
  • 2,2',2'',2'''-[(3-Oxo-1,3-dihydro-2-benzofuran-1,1-diyl)bis{[6-hydroxy-2-methyl-5-(propan-2-yl)-3,1-phenylene]methylenenitrilo}]tetraacetic acid

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
720.77 g/molcalc.
Exact mass
720.2894 Dacalc.
LogP (octanol/water)
4.37calc.
Topological polar surface area
222.4 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
16calc.
Heavy atoms
52calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.4calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Fails (2 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, O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21

O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21

4 rings, 22 atoms, the RefChem:357140 ring system.

146 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.

Thymolphthalexon suppliers

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All 6 suppliers
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Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

6 suppliers in 2 countries

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Thymolphthalexon 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 Thymolphthalexon is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Thymolphthalexon?

Thymolphthalexon is a chemical substance with the molecular formula C38H44N2O12 and a molar mass of 720.77 g/mol. Its CAS registry number is 1913-93-5.

What is the CAS number of Thymolphthalexon?

The CAS registry number of Thymolphthalexon is 1913-93-5.

What is the molecular formula and weight of Thymolphthalexon?

The molecular formula of Thymolphthalexon is C38H44N2O12 and its molar mass is 720.77 g/mol.

What is Thymolphthalexon used for?

Known uses and roles of Thymolphthalexon include builders and chelants in home care and cleaning.

Is Thymolphthalexon hazardous?

No GHS hazard classification for Thymolphthalexon 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 Thymolphthalexon?

Thymolphthalexon is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Thymolphthalexon?

CompoundList lists 6 suppliers of Thymolphthalexon in India and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

Where can I buy Thymolphthalexon in India?

4 suppliers in India list Thymolphthalexon on CompoundList. Filter the suppliers list by country and send a request to compare prices, grades and delivery times.

What is the price of Thymolphthalexon?

Suppliers quote Thymolphthalexon 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 Thymolphthalexon

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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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