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Erucin

Erucin structure

CAS No:
4430-36-8
Formula:
C6H11NS2
Chemical Name:
Erucin
Synonyms:
Butane,1-isothiocyanato-4-(methylthio)-;Isothiocyanic acid,4-(methylthio)butyl ester;1-Isothiocyanato-4-(methylthio)butane;4-(Methylthio)butyl isothiocyanate;Erucin;1-Isothiocyanato-4-methylsulfanylbutane;4-(Methylsulfanyl)butyl isothiocyanate
Categories:
Organic Chemistry > Cyanates

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Description

Red-Brown Liquid Pale yellow liquid; penetrating radish-like aroma.

Pale yellow liquid; Penetrating raddish-like aroma

Erucin is an isothiocyanate.

Erucin Basic Attributes

Molecular Weight：

161.29

Exact Mass：

161.29

UNII：

CTE370DL3U

DSSTox ID：

DTXSID80196117

HScode：

2930909090

Characteristics

PSA：

69.8

XLogP3：

2.39

Appearance：

Pale yellow liquid; Penetrating raddish-like aroma

Density：

1.0±0.1 g/cm3

Melting Point：

50 °C

Boiling Point：

130-140 °C @ Press: 9 Torr

Flash Point：

105.4±22.6 °C

Refractive Index：

1.531

Water Solubility：

Very slightly soluble in water; freely soluble in ether

Storage Conditions：

-20°C Freezer, Under Inert Atmosphere

Safety Information

Precautionary statement(s)：

P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, P501

Hazard Statements：

H314

GHS Classification：

|Danger|H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

erucin

Erucin Use and Manufacturing

Uses

4-(Methylthiol)-1-(isothiocyanato)butane is a non-competitive antagonists of the aryl hydrocarbon (Ah) receptor. Listen

Use Classification：

Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:161.3
XLogP3:3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:161.03329170
Monoisotopic Mass:161.03329170
Topological Polar Surface Area:69.8
Heavy Atom Count:9
Complexity:97.2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes