이소티오시안산부틸에스테르

Butyl Isothiocyanate

HCID 11613CAS 592-82-5
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기본 정보

표준 SMILES
CCCCN=C=S
InChIKey
LIMQQADUEULBSO-UHFFFAOYSA-N
분자식
C5H9NS
평균 분자량
115.2 g/mol
단동위원소 질량
115.04557029

개요

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

이름 및 식별자

우선 이름
Butyl Isothiocyanate
IUPAC
1-isothiocyanatobutane
현지명
이소티오시안산부틸에스테르
영어명
Butyl isothiocyanate
분자식
C5H9NS
분자량
115.2

이름 및 동의어

Butyl isothiocyanate592-82-51-Isothiocyanatobutanen-Butyl isothiocyanateButane, 1-isothiocyanato-ISOTHIOCYANIC ACID, BUTYL ESTERCHEBI:505344Y31800S6CNSC-194808DTXSID7060467FEMA NO. 4082tBITC cpd
이름 더 보기
이소티오시안산부틸에스테르뷰틸 아이소티오사이아네이트NSC 194808butylmustardoilBUTYLBORONICACIDButyl mustard oilbutyl isorhodanidebutyl isorhodanatebutyl isthiocyanideN-BUTYL MUSTARD OIL
RefChem:122264DTXCID6042575209-770-4Butylisothiocyanate1-butyl isothiocyanateMFCD00004824Isothiocyanic acid n-butyl ester1-isothiocyanato-butane

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
2.9
극성 표면적
44.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
7

실험 및 물리화학적 성질

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 · 2건

Insoluble in water

Soluble (in ethanol)

물리화학적 성질

녹는점
115 °C · 115 °C
끓는 점
70 · 70-71 °C35 mm Hg(lit.)
밀도
0.955 g/mL · 0.955 g/mL at 25 °C(lit.)
FEMA
4082 · 4082 | BUTYL ISOTHIOCYANATE
굴절률
20 · n20/D 1.5(lit.)
인화점
66 °C · 66 °C

화학적 성질

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.

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
NX8420500
ridadr
UN 1693 6.1/PG 2
HS 번호
29309090
risk_code
20/21/22-34-42

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButane, 1-isothiocyanato-: ACTIVE
응용 분야 · 2건

용도1-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.

일반 설명Butyl isothiocyanate is the main component of volatile oil of leaf, ripe fruit and root of Capparis spinosa.

제조 방법

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

상·하류 제품 정보

공급사50 곳

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]

추가 설명

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

관련 반응

44건
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