1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-HYDROXY-

Details

Stereochemistry	RACEMIC
Molecular Formula	C12H14O3
Molecular Weight	206.2378
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-HYDROXY-

Structure Search

SMILES

CCCCC1(O)OC(=O)C2=C1C=CC=C2

InChI

InChIKey=PWRAUQMRDXDCHM-UHFFFAOYSA-N

InChI=1S/C12H14O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4-7,14H,2-3,8H2,1H3

HIDE SMILES / InChI

Molecular Formula	C12H14O3
Molecular Weight	206.2378
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 08:00:59 GMT 2025` Edited by `admin` on `Wed Apr 02 08:00:59 GMT 2025`
Record UNII	R7Z7ETT3W3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-HYDROXY-

Systematic Name

English

BUTYLPHTHALIDE METABOLITE M3-1

Preferred Name

English

3-BUTYL-3-HYDROXY-1(3H)-ISOBENZOFURANONE

Systematic Name

English

Code System Code Type Description

FDA UNII

R7Z7ETT3W3

Created by admin on Wed Apr 02 08:00:59 GMT 2025 , Edited by admin on Wed Apr 02 08:00:59 GMT 2025

PRIMARY

EPA CompTox

DTXSID10469588

Created by admin on Wed Apr 02 08:00:59 GMT 2025 , Edited by admin on Wed Apr 02 08:00:59 GMT 2025

PRIMARY

PUBCHEM

11622555

Created by admin on Wed Apr 02 08:00:59 GMT 2025 , Edited by admin on Wed Apr 02 08:00:59 GMT 2025

PRIMARY

CAS

162050-42-2

Created by admin on Wed Apr 02 08:00:59 GMT 2025 , Edited by admin on Wed Apr 02 08:00:59 GMT 2025

PRIMARY

Related Record Type Details


					822Q956KGM

BUTYLPHTHALIDE

PARENT -> METABOLITE

Interaction Type:

MAJOR

Qualification:

PLASMA

Name	Property Type	Parameters
Biological Half-life	PHARMACOKINETIC	ORAL ADMINISTRATION SINGLE DOSE ADMINISTRATION

Tmax	PHARMACOKINETIC	ORAL ADMINISTRATION SINGLE DOSE ADMINISTRATION