기본 정보
- 표준 SMILES
CCCCSCCCC- InChIKey
HTIRHQRTDBPHNZ-UHFFFAOYSA-N- 분자식
- C8H18S
- 평균 분자량
- 146.3 g/mol
- 단동위원소 질량
- 146.11292158
개요
Dibutyl sulfide is an aliphatic sulfide.
이름 및 식별자
- 우선 이름
- Dibutyl sulfide
- IUPAC
- 1-butylsulfanylbutane
- 현지명
- 부틸술파이드
- 영어명
- Dibutyl sulfide
- 분자식
- C8H18S
- 분자량
- 146.29
이름 및 동의어
Dibutyl sulfide544-40-1Butyl sulfiden-Butyl sulfideButane, 1,1'-thiobis-Butyl monosulfide5-THIANONANEDibutyl thioether1-(Butylsulfanyl)butaneFEMA No. 2215DTXSID60220583E3H471GA3
이름 더 보기
다이-N-뷰틸설파이드부틸술파이드다이-N-뷰틸 설파이드FEMA 2215dibutylsulfanen-Dibutyl sulfideDIBUTYL SULPHIDE(n-C4H9)2S'LGC' (4000)Thianonane-5
NSC-8460DTXCID902058RefChem:132948208-870-5ButylthiobutaneDi-n-butyl sulfide1-butylsulfanylbutaneDi-n-butylsulfide
데이터베이스 식별자
- CAS
544-40-1- PubChem CID
- 11002
- DTXSID
DTXSID6022058- ChEMBL
CHEMBL3561568- ChEBI
CHEBI:169705- UNII
- 3E3H471GA3
- EC Number
- 208-870-5
- Nikkaji
- J6.416E
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 25.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 37.8
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Butyl sulfide) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.832-0.840
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in ethyl alcohol and ethyl ether
(in ethanol)
Boiling Point
182.00 to 189.00 °C. @ 760.00 mm Hg
182 °C
Melting Point-80 °C
Vapor Pressure1.2 [mmHg]
Refractive Index1.448-1.458
Physical Description
Liquid; [Merck Index] Light yellow liquid with a stench; [Sigma-Aldrich MSDS]
Liquid
colourless to pale yellow liquid with repulsive odour
물리화학적 성질
- 녹는점
- -76 °C · -76 °C (lit.)
- 끓는 점
- 188 · 188-189 °C (lit.)
- 밀도
- 0.838 g/mL · 0.838 g/mL at 25 °C (lit.)
- 증기 밀도
- 5.07 · 5.07 (vs air)
- 증기압
- 5.17 mm · 5.17 mm Hg ( 37.7 °C)
- 굴절률
- 20 · n20/D 1.452(lit.)
- FEMA
- 2215 · 2215 | BUTYL SULFIDE
- 인화점
- 170 °F · 170 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 물리적 상태
- 액체
- 색상
- 투명하고 무색에서 아주 약간 노란색을 띤다.
- 냄새
- 0.1 % · 디프로필렌 글리콜 중 0.10%. 녹색 잔디 보라색 잎 허브 장미 제라늄
- 냄새 유형
- 마늘 냄새
- 생물학적 소스
- synthetic
- Odor Threshold
- 0.00051 ppm · 0.00051ppm
- 수용성
- 물과 약간 섞임. 올리브 오일과 아몬드 오일과 혼합됩니다.
- 비열
- 1.94 J/ · Cp(liquid): 1.94 J/(g·K), at 25℃
- Merck
- 14 · 14,1590
- JECFA Number
- 455 · 455
- BRN
- 1732829 · 1732829
- Henry's Law Constant
- 1.3 · 1.3×10-3 mol/(m3Pa) at 25℃, Yaws et al. (2003)
- Dielectric constant
- 4.41 · 4.4100000000000001
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 향수
- InChI
- 1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
- InChIKey
- HTIRHQRTDBPHNZ-UHFFFAOYSA-N
- SMILES
- CCCCSCCCC
- LogP
- 3.87 · 3.87
- NIST
- Di-n-butyl sulfide(544-40-1)
- EPA
- Dibutyl sulfide (544-40-1)
화학적 성질
colourless liquid with a very unpleasant smell
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 73.3% (239 of 326) of all reports.
Warning
H315 (26.7%): 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 326 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Butane, 1,1'-thiobis-
Regulation (EC) No 1831/2003 (amended)
Butane, 1,1'-thiobis-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS] See Dimethyl sulfide and Diethyl sulfide.
Hazard Classes and CategoriesSkin Irrit. 2 (26.7%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ER6417000
- ridadr
- 2810
- 독성
- LD50 orally in Rabbit: 2220 mg/kg
- HS 번호
- 29309070
- risk_code
- 36/37/38-41
- hazard_code
- Xi
- safety_code
- 26-36/37/39-24/25-36
- 포장분류
- III
- 위험 등급
- 6.1(b)
- F 고인화성물질
- 13
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButane, 1,1'-thiobis-: ACTIVE
응용 분야
출처Reported found in raw cabbage, cooked beef and mushrooms.
용도Di-n-butyl sulfide is generally used as an agricultural intermediate, a sulfiding agent, a refinery catalyst, a lubricant additive, a gas odorant and a processing aid in mining applications. It finds application as an internal standard in X-ray fluorescence spectrometry (XRF) measurements of sulfur in oils and other liquid hydrocarbon matrices.
일반 설명Butyl sulfide is a volatile sulfur compound that can be used as a flavoring agent.
제조 방법
From butyl bromide and sodium sulfide in boiling ethanol; according to some authors two forms exist, exhibiting different boiling points but identical solubilities in various solvents; both forms are insoluble in water.
상·하류 제품 정보
상류 원료
하류 제품
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