butyl isothiocyanate (Q27122105)

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chemical compound

• isothiocyanic acid, butyl ester
• butyl mustard oil
• isothiocyanic acid n-butyl ester
• n-butyl isothiocyanate
• BuNCS
• BITC

edit

Language	Label	Description	Also known as
English	butyl isothiocyanate	chemical compound	isothiocyanic acid, butyl ester butyl mustard oil isothiocyanic acid n-butyl ester n-butyl isothiocyanate BuNCS BITC

Statements

instance of

type of chemical entity

0 references

subclass of

chemical compound

0 references

mass

115.046±0 dalton

1 reference

stated in

PubChem

PubChem CID

11613

language of work or name

English

title

Butyl isothiocyanate (English)

retrieved

6 October 2016

chemical formula

C₅H₉NS

1 reference

stated in

PubChem

PubChem CID

11613

language of work or name

English

title

Butyl isothiocyanate (English)

retrieved

6 October 2016

canonical SMILES

CCCCN=C=S

1 reference

stated in

PubChem

PubChem CID

11613

language of work or name

English

title

Butyl isothiocyanate (English)

retrieved

6 October 2016

found in taxon

Capparis spinosa

1 reference

stated in

First investigation of the flavour profiles of the leaf, ripe fruit and root of Capparis spinosa var. mucronifolia from Iran

Brassica carinata

1 reference

stated in

Headspace volatiles of whole plants and macerated plant parts of Brassica and Sinapis

Eutrema japonicum

1 reference

stated in

Isothiocyanates in the stems and the leaves of wasabi (Wasabia japonica Matsum).

Identifiers

InChI

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

1 reference

stated in

PubChem

PubChem CID

11613

language of work or name

English

title

Butyl isothiocyanate (English)

retrieved

6 October 2016

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

2 references

stated in

PubChem

PubChem CID

11613

language of work or name

English

title

Butyl isothiocyanate (English)

retrieved

6 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

592-82-5

2 references

stated in

ChEBI

ChEBI ID

50534

language of work or name

English

title

butyl isothiocyanate (English)

retrieved

6 October 2016

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

stated in

CAS Common Chemistry

retrieved

9 April 2021

reference URL

https://commonchemistry.cas.org/detail?cas_rn=592-82-5

ChemSpider ID

11124

1 reference

stated in

ChemSpider

ChemSpider ID

11124

language of work or name

English

title

1-Isothiocyanatobutane (English)

retrieved

6 October 2016

PubChem CID

11613

2 references

stated in

PubChem

PubChem CID

11613

language of work or name

English

title

Butyl isothiocyanate (English)

retrieved

6 October 2016

matched by identifier from

InChIKey

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

Reaxys registry number

6716790

1 reference

stated in

ChEBI

ChEBI ID

50534

language of work or name

English

title

butyl isothiocyanate (English)

retrieved

6 October 2016

Gmelin number

240184

0 references

ChEBI ID

50534

mapping relation type

exact match

2 references

stated in

ChEBI

ChEBI ID

50534

language of work or name

English

title

butyl isothiocyanate (English)

retrieved

6 October 2016

matched by identifier from

International Chemical Identifier

InChI

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

ChEMBL ID

CHEMBL1814588

1 reference

stated in

ChEMBL

ChEMBL ID

CHEMBL1814588

language of work or name

English

title

BUTYL ISOTHIOCYANATE (English)

retrieved

6 October 2016

UniChem compound ID

1159118

1 reference

stated in

UniChem

DSSTox substance ID

DTXSID7060467

2 references

stated in

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

InChIKey

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

DSSTOX compound identifier

DTXCID6042575

0 references

NSC number

194808

0 references

EC number

209-770-4

1 reference

stated in

Global Substance Registration System

UNII

4Y31800S6C

language of work or name

English

title

BUTYL ISOTHIOCYANATE (English)

retrieved

6 October 2016

ECHA Substance Infocard ID

100.008.884

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.008.884

retrieved

27 December 2018

title

Butyl isothiocyanate (English)

quotation

CAS no.: 592-82-5 (English)

FL number

12.107

1 reference

quotation

CAS no.: 592-82-5 (English)

stated in

EFSA database

retrieved

23 January 2021

FL number

12.107

Human Metabolome Database ID

HMDB0031328

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

UNII

4Y31800S6C

2 references

stated in

Global Substance Registration System

UNII

4Y31800S6C

language of work or name

English

title

BUTYL ISOTHIOCYANATE (English)

retrieved

6 October 2016

matched by identifier from

InChIKey

InChIKey

LIMQQADUEULBSO-UHFFFAOYSA-N

IEDB Epitope ID

243754

1 reference

stated in

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

243754

retrieved

1 March 2022

JECFA number

1561

1 reference

stated in

Evaluations of the Joint FAO/WHO Expert Committee on Food Additives (JECFA)

retrieved

13 May 2021

 

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Wiktionary(0 entries)

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Multilingual sites(0 entries)

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