3-Butenyl isothiocyanate

HCID 76922

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Basic information

CAS: 3386-97-8
Standard SMILES: C=CCCN=C=S
InChIKey: SKIHGKNFJKJXPX-UHFFFAOYSA-N
Molecular formula: C5H7NS
Average molar mass: 113.18 g/mol
Monoisotopic mass: 113.0299204

Overview

4-isothiocyanato-1-butene is an isothiocyanate.

Names & identifiers

Preferred name: 3-Butenyl isothiocyanate
IUPAC: 4-isothiocyanatobut-1-ene
English name: ISOTHIOCYANIC ACID 3-BUTEN-1-YL ESTER
Molecular formula: C5H7NS
Molecular weight: 113.18

Names & synonyms

3-Butenyl isothiocyanate3386-97-84-isothiocyanatobut-1-ene1-Butene, 4-isothiocyanato-Isothiocyanic Acid 3-Buten-1-yl Ester3-Buten-1-yl Isothiocyanate4-Isothiocyanato-1-buteneIsothiocyanic acid, 3-butenyl esterMFCD001916603-butenylisothiocyanateBut-3-enyl isothiocyanateCHEMBL3593942

Show more names

3-Butanylisothiocyanate3-Buten-1-ylIsothiocyanate>4-Isothiocyanato-1-butene, 95+%ISOCYANIC ACID 3-BUTEN-1-YL ESTER

13O98H1EW1UNII-13O98H1EW1Isothiocyanic acid, 3-butenyl ester (6CI,7CI,8CI); 4-Isothiocyanato-1-buteneEINECS 222-209-81-Butene 4-isothiocyanate1-Butene-4-isothiocyanate4-isothio-cyanato-1-butene4-Isothiocyanato-1-butene #

Database identifiers

CAS: 3386-97-8
PubChem CID: 76922
DTXSID: DTXSID30187494
ChEMBL: CHEMBL3593942
ChEBI: CHEBI:138747
UNII: 13O98H1EW1
EC Number: 222-209-8
Nikkaji: J45.898H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 92.3

Experimental & physicochemical properties

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.990-0.996 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 3 items

0.46 mg/mL at 20 °C

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point · 2 items

163.00 to 164.00 °C. @ 760.00 mm Hg

75-77 °C (14 mm Hg)

Refractive Index1.520-1.526

Physicochemical properties

Boiling point: 77 °C · 77 °C / 21mmHg
Density: 0.99 · 0.99
refractive index: 1.521 to · 1.5210 to 1.5240
FEMA: 4418 · 4418 | 3-BUTENYL ISOTHIOCYANATE
FLAVIS Number: 12.283 · 12.283 | 3-Butenyl isothiocyanate
solubility: Acetonitrile (Slightly), Chloroform (Soluble), Dichloromethane (Slightly), Metha
form: clear liquid
color: Colorless to Light orange to Yellow
Odor: aromatic pungent
JECFA Number: 1889 · 1889
Stability: Light Sensitive, Volatile
LogP: 2.64 · 2.64
Substances Added to Food (formerly EAFUS): 3 · 3-BUTENYL ISOTHIOCYANATE
FDA UNII: 13 O98H1EW1 · 13O98H1EW1
Symbol(GHS): 6 · GHS06,GHS02
Signal word: Danger
Hazard statements: 301 · H301+H331-H315-H319-H335-H226
Precautionary statements: 501 · P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405
Risk Statements: 36 · 36
Safety Statements: 26 · 26
RIDADR: 1992 · UN 1992 3/6.1/PG III
HazardClass: 3 · 3/6.1
PackingGroup: III
HS Code: 2930909899 · 2930909899

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Danger

H226 (33.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P363, P370+P378, P391, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 1-Butene, 4-isothiocyanato-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesFlam. Liq. 3 (33.3%)

Safety data

ridadr: UN 1992 3/6.1/PG III
hs_code: 2930909899
risk_code: 36
Signal word: Danger
Symbol(GHS): GHS06,GHS02
safety_code: 26
hazard_class: 3/6.1
packing_group: III
Hazard statements: H301+H331-H315-H319-H335-H226
Precautionary statements: P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310+P330-P304+P340+P311-P403+P233-P403+P235-P405

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use ClassificationFlavoring Agents -> JECFA Flavorings Index

Applications

OccurrenceReported found in horseradish, mustard, and wasabi.

Uses3-Butenyl isothiocyanate is a useful building block and has been proposed to have demonstrated anticancer effects in colorectal cancer, however little is known about their effect in colorectal cancers and tumor initiation properties.

Suppliers42 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]

苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]

VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]

Additional notes

DefinitionChEBI: 4-isothiocyanato-1-butene is an isothiocyanate.

Related reactions

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Compound notes

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