BUTYL ISOTHIOCYANATE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C5H9NS
Molecular Weight	115.197
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCCCN=C=S

InChI

InChIKey=LIMQQADUEULBSO-UHFFFAOYSA-N

InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

HIDE SMILES / InChI

Molecular Formula	C5H9NS
Molecular Weight	115.197
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

PubMed

Title	Date	PubMed
Semiquantitative analysis of 3-butenyl isothiocyanate to monitor an off-flavor in mustard seeds and glycosinolates screening for origin identification.	2010-03-24	20180576
Chemical Investigation of Some Capparis Species Growing in Egypt and their Antioxidant Activity.	2007-09	18227928
Spectral studies of tert-butyl isothiocyanate-inactivated P450 2E1.	2001-06-19	11401573

Patents

Substance Class	Chemical Created by `admin` on `Mon Mar 31 19:32:26 GMT 2025` Edited by `admin` on `Mon Mar 31 19:32:26 GMT 2025`
Record UNII	4Y31800S6C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BUTYL ISOTHIOCYANATE

Systematic Name

English

FEMA NO. 4082

Preferred Name

English

BUTANE, 1-ISOTHIOCYANATO-

Systematic Name

English

NSC-194808

Code

English

N-BUTYL ISOTHIOCYANATE

Common Name

English

ISOTHIOCYANIC ACID, BUTYL ESTER

Common Name

English

BUTYL ISOTHIOCYANATE [USP-RS]

Common Name

English

BUTYL ISOTHIOCYANATE [FHFI]

Common Name

English

BUTYL MUSTARD OIL

Common Name

English

Classification Tree Code System Code

JECFA EVALUATION

BUTYL ISOTHIOCYANATE