기본 정보
- CAS
505-79-3- 표준 SMILES
CSCCCN=C=S- InChIKey
LDKSCZJUIURGMW-UHFFFAOYSA-N- 분자식
- C5H9NS2
- 평균 분자량
- 147.3 g/mol
- 단동위원소 질량
- 147.01764164
개요
has Nrf2-inducing activity; structure in first source
이름 및 식별자
- 우선 이름
- 3-Methylthiopropyl isothiocyanate
- IUPAC
- 1-isothiocyanato-3-methylsulfanylpropane
- 영어명
- 3-(Methylthio)propyl isothiocyanate
- 분자식
- C5H9NS2
- 분자량
- 147.26
이름 및 동의어
Iberverin505-79-33-(Methylthio)propyl isothiocyanate3-Methylthiopropyl isothiocyanateFEMA No. 33123-Methylmercaptopropyl isothiocyanatePROPANE, 1-ISOTHIOCYANATO-3-(METHYLTHIO)-Isothiocyanic acid, 3-(methylthio)propyl esterYTT13BN94ZDTXSID3047132DTXCID1027132RefChem:789637
이름 더 보기
FEMA 3312IBERVERIN(RG)Iberverin, 10 mM in DMSOMETHYLTHIOPROPYLISOTHIOCYANATE3-(Methylthio)propylIsothiocyanate>1-isothiocyanato-3-(methylthio)-propan3-(METHYLMERCAPTO)PROPYL ISOTHIOCYANATE
208-020-33-(methylthio)propylisothiocyanate1-Isothiocyanato-3-(methylthio)propaneIbervirinradish isothiocyanate1-Isothiocyanato-3-(methylsulfanyl)propane(3-isothiocyanatopropyl)(methyl)sulfaneUNII-YTT13BN94Z
데이터베이스 식별자
- CAS
505-79-3- PubChem CID
- 62351
- DTXSID
DTXSID3047132- ChEMBL
CHEMBL3186484
물성
구조 계산 물성
- XLogP
- 2.6
- 극성 표면적
- 69.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 86.4
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.099-1.105
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
Soluble (in ethanol)
Boiling Point
254.00 °C. @ 760.00 mm Hg
254 °C
Refractive Index1.560-1.566
Physical DescriptionColourless to yellow liquid; Raddish-like, irritating aroma
물리화학적 성질
- 끓는 점
- 254 °C · 254 °C(lit.)
- 밀도
- 1.102 g/mL · 1.102 g/mL at 25 °C(lit.)
- FEMA
- 3312 · 3312 | 3-METHYLTHIOPROPYL ISOTHIOCYANATE
- 굴절률
- 20 · n20/D 1.564(lit.)
- 인화점
- 230 °F · >230 °F
- 물리적 상태
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (92.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1449 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propane, 1-isothiocyanato-3-(methylthio)-
Propane, 1-isothiocyanato-3-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (92.7%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- HS 번호
- 29309090
- risk_code
- 23/24/25-36/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropane, 1-isothiocyanato-3-(methylthio)-: ACTIVE
응용 분야
개요3-Methylthiopropyl isothiocyanate has a characteristic radish odor. May be prepared from 3-methylthiopropylamine and CSCl2.
출처Reported found in the hydrolysates of crucifer seeds and Lesquerella seed meal, in Iberis sempervirens seeds, in cabbage, kohlrabi, horseradish, Japanese horseradish, cauliflower and radish
용도Iberverin is an inducer of phase II detoxification enzymes.
제조 방법
From 3-methylthiopropylamine and CSCl2.
상·하류 제품 정보
상류 원료
공급사100 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…