Thymolphthalein

HCID 31316
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
125-20-2
Standard SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChIKey
LDKDGDIWEUUXSH-UHFFFAOYSA-N
Molecular formula
C28H30O4
Average molar mass
430.5 g/mol
Monoisotopic mass
430.21440944

Overview

Thymophthalein is a terpene lactone.

Names & identifiers

Preferred name
Thymolphthalein
IUPAC
3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
English name
Thymolphthalein
Molecular formula
C28H30O4
Molecular weight
430.54

Names & synonyms

THYMOLPHTHALEIN125-20-2Thymophthalein1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-YG5I28WSQPNSC-2186Phenolphthalein, 5',5''-diisopropyl-2',2''-dimethyl-3,3-Bis(4-hydroxy-5-isopropyl-o-tolyl)phthalideDTXSID20516331(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-RefChem:189869DTXCID3030185
Show more names
TPThymolpthaleinThymol peptidethymolphthalein solutionTHYMOLPHTHALEIN INDICATORVEGPthymolphtaleineThymolphthaiein
204-729-7MLS000736489NSC21863,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-oneMFCD000059093,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)isobenzofuran-1(3H)-one5',5''-Diisopropyl-2',2''-dimethylphenolphthaleinTCMDC-123951

Database identifiers

CAS
125-20-2
PubChem CID
31316
DTXSID
DTXSID2051633
ChEMBL
CHEMBL587849
ChEBI
CHEBI:192239
UNII
YG5I28WSQP
EC Number
204-729-7
Nikkaji
J5.367H

Properties

Computed structural properties

XLogP
6.8
Topological polar surface area
66.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
32

Experimental & physicochemical properties

Chemical ClassesDyes -> Indicator Dyes
Endocrine DisruptorsPotential endocrine disrupting compound
Physical Description · 2 items

CBI

White solid; Available as pure compound, soluble monosodium salt, and solution; [CHEMINFO]

Physicochemical properties

Melting point
251 · 251-253 °C(lit.)
Boiling point
504.79 °C · 504.79°C (rough estimate)
Density
0.92 g/mL · 0.92 g/mL at 25 °C
bulk density
400 kg/m3 · 400kg/m3
vapor pressure
0.002 Pa · 0.002Pa at 90℃
refractive index
1.64 · 1.6400 (estimate)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 31.7% (13 of 41) of reports.

Danger

H341 (53.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: 1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-

1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 24-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27364

1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryThe dust may cause irritation; [CHEMINFO]
Hazard Classes and CategoriesMuta. 2 (53.7%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
ridadr
UN 1170 3/PG 3
hs_code
29322980
risk_code
11-40-10

Chemistry & industry

Pharmacology

MeSH Pharmacological Classification · 2 items

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)

Chemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS.

Uses & manufacturing

UsesA phthalein dye used as a pH indicator and chemical reagent; [CHEMINFO] Used as a pH indicator for the pH range of 9.3-10.5; [Ullmann]
U.S. Production2023: <50,000 lb
Industry UsesDye
Household ProductsInformation on 7 consumer products that contain Thymolphthalein in the following categories is provided:
General Manufacturing Information · 2 items

Petroleum Refineries

1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-: ACTIVE

Applications · 3 items

UsesThymolphthalein is a pH sensitive dye that has multiple uses such as testing hydration and/or saliva testing.

UsesAs pH indicator: colorless 9.3 to blue 10.5. Also as reagent for blood after decolorizing the alkaline solution by boiling with zinc dust.

General DescriptionThymolphthalien is an acid-base indicator which is colourless in acidic form and deep blue in basic form. Acidic form retains hydrogen on each hydroxyl group. It is suitable in preparing disappearing ink.

Upstream & downstream products

Upstream raw materials

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: Thymophthalein is a terpene lactone.

Related reactions

5 records
New reaction record

Compound notes

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