2-Butyl isothiocyanate

HCID 78151
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
4426-79-3
Standard SMILES
CCC(C)N=C=S
InChIKey
TUFJIDJGIQOYFY-UHFFFAOYSA-N
Molecular formula
C5H9NS
Average molar mass
115.2 g/mol
Monoisotopic mass
115.04557029

Names & identifiers

Preferred name
2-Butyl isothiocyanate
IUPAC
2-isothiocyanatobutane
English name
SEC-BUTYL ISOTHIOCYANATE
Molecular formula
C5H9NS
Molecular weight
115.2

Names & synonyms

sec-Butyl isothiocyanate4426-79-32-Isothiocyanatobutane2-Butyl isothiocyanateButane, 2-isothiocyanato-2-ButylisothiocyanateIsothiocyanic acid, sec-butyl ester1-Methylpropyl isothiocyanateFEMA NO. 4419DTXSID80863392126JI237AW2-BUTYLISOTHIOCYANATE [FHFI]
Show more names
AKOS B016332ART-CHEM-BB B0163322-ISOTHIOCYANATO-BUTANE2-Butyl isothiocyate, 98%sec-ButylIsothiocyanate>sec-Butylisothiocyanate,97%SEC-BUTYL ISOTHIOCYANATE 97%
EINECS 224-609-8RefChem:468093DTXCID90812018(+-)-2-BUTYL ISOTHIOCYANATE2-BUTYL ISOTHIOCYANATE, (+-)-224-609-8Isothiocyanic Acid sec-Butyl EsterSEC-BUTYLISOTHIOCYANATE

Database identifiers

CAS
4426-79-3
PubChem CID
78151
DTXSID
DTXSID80863392
ChEMBL
CHEMBL3593576
UNII
126JI237AW
EC Number
224-609-8
Nikkaji
J101.009C

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
44.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
7

Experimental & physicochemical properties

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.938-0.946
Solubility · 2 items

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point69-70 °C (27 mm Hg)
Refractive Index1.490-1.497
Physical DescriptionColourless to yellow liquid; Sharp green slightly irritating aroma

Physicochemical properties

Boiling point
58 °C · 58 °C
Density
0.93 · 0.93
refractive index
1.492 · 1.4920-1.4950
FEMA
4419 · 4419 | 2-BUTYLISOTHIOCYANATE
form
clear liquid to slightly cloudy liquid
color
Colorless to Yellow to Green

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)

Safety data

ridadr
2927
hs_code
2930.90.9250
risk_code
23/24/25-36/37/38-36
Signal word
Danger
Symbol(GHS)
GHS02,GHS06,GHS07,GHS05
safety_code
26-27-38

Chemistry & industry

Uses & manufacturing

Use ClassificationFlavoring Agents -> JECFA Flavorings Index

Applications

OccurrenceReported found in Cardamine amara.

Suppliers62 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

Related reactions

3 records
New reaction record

Compound notes

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