Thymolphthalein

CAT: 0203-33911-21Size: 1 gDry Ice: NoHazardous: No

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CAT#:0203-33911-21Size:1 g

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CAS Number

125-20-2

Storage Conditions

Room Temperature

Grade

GR (Guaranteed Reagent)

Chemical Information

Thymolphthalein

Thymophthalein is a terpene lactone.

CAS Number	125-20-2
PubChem CID	31316
IUPAC Name	3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
Molecular Formula	C28H30O4
Molecular Weight	430.5
XLogP	6.8
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	636

SMILES

CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

InChI

InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3

InChIKey

LDKDGDIWEUUXSH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 125-20-2

CID: 31316

Formula: C28H30O4

MW: 430.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	430.5
XLogP3	6.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	430.21440943
Monoisotopic Mass	430.21440943
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	636
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-D0265	Thymolphthalein
291314-01	Thymolphthalein complexone
OR1029566	Thymolphthalein Complexon
02700 00005	Thymolphthalein Complexon AR
270100005	Thymolphthalein Indicator AR