기본 정보
- CAS
541-31-1- 표준 SMILES
CC(C)CCS- InChIKey
GIJGXNFNUUFEGH-UHFFFAOYSA-N- 분자식
- C5H12S
- 평균 분자량
- 104.22 g/mol
- 단동위원소 질량
- 104.06597138
개요
Isopentyl mercaptan is an alkanethiol.
이름 및 식별자
- 우선 이름
- Isoamyl mercaptan
- IUPAC
- 3-methylbutane-1-thiol
- 현지명
- 이소메르캅탄
- 영어명
- 3-Methyl-1-butanethiol
- 분자식
- C5H12S
- 분자량
- 104.21
이름 및 동의어
3-Methyl-1-butanethiol3-Methylbutane-1-thiolIsoamyl mercaptan541-31-1Isopentyl mercaptan1-Butanethiol, 3-methyl-3-MethylbutanethiolIsopentanethiolIsoamyl sulfhydrate2-Methyl-4-butanethiolisopentylthiolMMK4SUN45E
이름 더 보기
이소메르캅탄아이소-아밀 머캅탄FEMA 3858isoamylthiol-1-butanethioLIsoamyl mercaptaneIsopentylmercaptan
EINECS 208-774-33-METHYLBUTYL MERCAPTANDTXSID3060247FEMA NO. 3858GIJGXNFNUUFEGH-UHFFFAOYSA-3-METHYLBUTANETHIOL [FHFI]RefChem:791553DTXCID7041594
데이터베이스 식별자
- CAS
541-31-1- PubChem CID
- 10925
- DTXSID
DTXSID3060247- ChEBI
CHEBI:173324- UNII
- MMK4SUN45E
- EC Number
- 208-774-3
- Nikkaji
- J8.667C
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 25.1
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
LogP2.670
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.831- 0.838
Flavoring AgentsEU Flavoring substances
Solubility
soluble in oil and alcohol
(in ethanol)
Boiling Point
119.00 to 120.00 °C. @ 760.00 mm Hg
118-129.5 °C
Refractive Index1.439-1.447
Physical Descriptioncolourless liquid with odour of onion or glue
물리화학적 성질
- 녹는점
- -133.51 °C · -133.51°C
- 끓는 점
- 120 °C · 120 °C
- 밀도
- 0.835 g/mL · 0.835 g/mL at 25 °C(lit.)
- 증기압
- 41.4 mm · 41.4 mm Hg ( 37.7 °C)
- 굴절률
- 20 · n20/D 1.4432(lit.)
- FEMA
- 3858 · 3858 | 3-METHYLBUTANETHIOL
- 인화점
- 65 °F · 65 °F
- 저장 조건
- Flammables area
- 용해도
- 클로로포름에 용해됨
- 산도 계수 (pKa)
- 10.41 · 10.41±0.10(Predicted)
- 물리적 상태
- 액체
- 색상
- 무색투명~미황색
- 냄새
- 0.1 % · 프로필렌 글리콜 중 0.10%. 유황 양파 파 마늘
- 냄새 유형
- 유황의
- 생물학적 소스
- synthetic
- Odor Threshold
- 7.7e-7 ppm · 0.00000077ppm
- JECFA Number
- 513 · 513
- BRN
- 635659 · 635659
- Henry's Law Constant
- 9.5 · 9.5×10-4 mol/(m3Pa) at 25℃, Plyasunova et al. (2004)
- 주요 응용
- 향료 및 향
- InChI
- 1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
- InChIKey
- GIJGXNFNUUFEGH-UHFFFAOYSA-N
- SMILES
- CC(C)CCS
- LogP
- 2.67 · 2.67
- NIST
- 1 · 1-Butanethiol, 3-methyl-(541-31-1)
- EPA
- 1 · 1-Butanethiol, 3-methyl- (541-31-1)
화학적 성질
clear colorless to slightly yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1422 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1-Butanethiol, 3-methyl-
1-Butanethiol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (99.6%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1228 3/PG 2
- HS 번호
- 29309090
- risk_code
- 11-36/37/38-20/21/22
- hazard_code
- F,Xi,Xn
- safety_code
- 16-26-36-36/37/39
- 포장분류
- II
- 위험 등급
- 3
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Butanethiol, 3-methyl-: ACTIVE
응용 분야
출처Reported present in beer
상·하류 제품 정보
상류 원료
하류 제품
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