Butyl Isothiocyanate (HCID 11613)

概要

Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.

名称と識別子

優先名称: Butyl Isothiocyanate
IUPAC: 1-isothiocyanatobutane
現地名: イソチオシアン酸ブチル
英語名: Butyl isothiocyanate
分子式: C5H9NS
分子量: 115.2

名称と別名

Butyl isothiocyanate592-82-51-Isothiocyanatobutanen-Butyl isothiocyanateButane, 1-isothiocyanato-ISOTHIOCYANIC ACID, BUTYL ESTERCHEBI:505344Y31800S6CNSC-194808DTXSID7060467FEMA NO. 4082tBITC cpd

名称をさらに表示

イソチオシアン酸ブチルイソチオシアン酸n-ブチルNSC 194808butylmustardoilBUTYLBORONICACIDButyl mustard oilbutyl isorhodanidebutyl isorhodanatebutyl isthiocyanideN-BUTYL MUSTARD OIL

RefChem:122264DTXCID6042575209-770-4Butylisothiocyanate1-butyl isothiocyanateMFCD00004824Isothiocyanic acid n-butyl ester1-isothiocyanato-butane

データベース識別子

CAS: 592-82-5
PubChem CID: 11613
DTXSID: DTXSID7060467
ChEMBL: CHEMBL1814588
ChEBI: CHEBI:50534
UNII: 4Y31800S6C
EC Number: 209-770-4
Nikkaji: J33.546K

物性

構造計算による物性

XLogP: 2.9
極性表面積: 44.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 74.1

実験および物理化学的性質

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP2.92

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

Density0.952-0.958

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Insoluble in water

Soluble (in ethanol)

物理化学的性質

融点: 115 °C · 115 °C
沸点: 70 · 70-71 °C35 mm Hg(lit.)
比重(密度): 0.955 g/mL · 0.955 g/mL at 25 °C(lit.)
FEMA: 4082 · 4082 | BUTYL ISOTHIOCYANATE
屈折率: 20 · n20/D 1.5(lit.)
闪点: 66 °C · 66 °C
外見: clear liquid
色: Colorless to Light yellow
臭い (Odor): 0.01 %。硫黄の刺激的な緑色 · プロピレングリコール中0.01%。硫黄の刺激的な緑色
においのタイプ: 硫黄の
水溶解度: 水に不溶。
JECFA Number: 1561 · 1561
BRN: 906839 · 906839
主な用途: 洗浄剤化粧品食品および飲料パーソナルケア
InChI: 1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
InChIKey: LIMQQADUEULBSO-UHFFFAOYSA-N
SMILES: CCCCN=C=S
LogP: 2.53 · 2.53
CAS データベース: 592 · 592-82-5(CAS DataBase Reference)
EPAの化学物質情報: 1 · Butane, 1-isothiocyanato- (592-82-5)

化学的性質

化学的特性Butyl isothiocyanate is a clear colorless to yellow liquid；strong irritating green aroma.It is a natural product found in Capparis spinosa, Brassica carinata, and Eutrema japonicum with data available.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (65.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 160 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationButane, 1-isothiocyanato-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (65.6%)

安全データ

F: 3-21
wgk: 3
tsca: TSCA listed
rtecs: NX8420500
ridadr: UN 1693 6.1/PG 2
hs_code: 29309090
risk_code: 20/21/22-34-42
消防法: 危-4-2-III
hazard_code: C
hazard_note: Corrosive/Moisture Sensitive
safety_code: 23-26-36/37-39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButane, 1-isothiocyanato-: ACTIVE

応用分野 · 2 件

使用1-Butyl isothiocyanate participates in the synthesis and characterization of Poly(N-Propargylthiourea). Participates in the Synthesis of 2-Aminobenzothiazoles via Copper (I)-Catalyzed Cross-Coupling with Part-Per-Million Catalyst Loadings. Thiols reactions with 1-Butyl isothiocyanate in aquatic toxicity data in the TETRATOX assay and reactivity data in an abiotic thiol assay. utyl isothiocyanate has been used as capping reagent to immobilize the functionalized derivative of Oregon Green 514 molecular switch on a preformed amino self assembled monlayer.

一般的な説明Butyl isothiocyanate is the main component of volatile oil of leaf, ripe fruit and root of Capparis spinosa.

調製方法

Butyl isothiocyanate is produced from n-Butylamine plus Carbon disulfide plus basic Lead acetate.

上流・下流製品情報

上流原料

N-ブチルトリフルオロアセトアミドブチルカルバモジチオ酸エチルブチルジチオカルバミド酸ブチルイソシアニド 1-ニトロペンタンフェニルイソチオシアナート二硫化炭素エチルメルカプタン n-ブチルアミンチオシアノカリウム

下流製品

ブプロフェジン 1-ブチルイミダゾール 1-ブチルチオ尿素 2-ヒドロキシピリジン 2-メチルプロパンチオアミド

サプライヤー50 社

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]

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]

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

補足説明

定義ChEBI: Butyl isothiocyanate is an isothiocyanate having a butyl group attached to the nitrogen. It has a role as a hapten.

イソチオシアン酸ブチル

基本情報

概要