1,3-프로판디티올
1,3-Propanedithiol
기본 정보
- CAS
109-80-8- 표준 SMILES
SCCCS- InChIKey
ZJLMKPKYJBQJNH-UHFFFAOYSA-N- 분자식
- C3H8S2
- 평균 분자량
- 108.23 g/mol
- 단동위원소 질량
- 108.0067426
개요
1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 1,3-Propanedithiol
- IUPAC
- propane-1,3-dithiol
- 현지명
- 1,3-프로판디티올
- 영어명
- 1,3-Dimercaptopropane
- 분자식
- C3H8S2
- 분자량
- 108.23
이름 및 동의어
1,3-Propanedithiol109-80-8Propane-1,3-dithiol1,3-DIMERCAPTOPROPANETrimethylene dimercaptanDithiotrimethyleneglycolTrimethylenedithiolTrimethylenedithioglycol1,3-Propanedimercaptan1,3-propane dithiolFEMA No. 3588R4LUJ82U52
이름 더 보기
1,3-프로판디티올1,3-프로페인다이티올PDTFEMA 35881,3-dimercaptopropan1,3-diethyl thiol1,3-DITHIOPROPANE1,3-propyldithiol
1,3-TRIMETHYLENEDITHIOLDTXSID0059376CHEBI:44864RefChem:72944DTXCID5033129203-706-9MFCD00004904NDR-132
데이터베이스 식별자
- CAS
109-80-8- PubChem CID
- 8013
- DTXSID
DTXSID0059376- ChEBI
CHEBI:44864- UNII
- R4LUJ82U52
- EC Number
- 203-706-9
- Nikkaji
- J4.503I
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 5
- 형식 전하
- 0
- 복잡도
- 12.4
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Thiols
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.0722 at 68 °F (NTP, 1992) - Denser than water; will sink
1.077-1.078 (d20/4)
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
insoluble in water; miscible in fat
(in ethanol)
Flash Point138 °F (NTP, 1992)
Boiling Point
336 °F at 760 mmHg (NTP, 1992)
169.00 to 173.00 °C. @ 760.00 mm Hg
169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg)
Melting Point
-110 °F (NTP, 1992)
-79 °C
Vapor Pressure
16.3 mmHg at 28 °F ; 22.8 mmHg at 77 °F; 34.6 mmHg at 108 °F (NTP, 1992)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (11 of 154) of reports.
Warning
H302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1,3-Propanedithiol
REACH registered substance: Propane-1,3-dithiol (EC: 203-706-9)
1,3-Propanedithiol: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelFlammable Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include skin, eye, mucous membrane and upper respiratory tract irritation.
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin, eye, mucous membrane, and upper respiratory tract irritant; [NTP] May cause irritation and CNS effects; [Acros Organics MSDS] See Thiols.
Reactive GroupSulfides, Organic
Reactivity AlertsHighly Flammable
Reactivity Profile
Organosulfides, such as 1,3-DIMERCAPTOPROPANE, are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. This compound may react with oxidizers, bases, reducing agents and alkali metals. (NTP, 1992)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as a reagent in the manufacture of thioketals and thioacetals; [NTP] Used as a flavoring agent; [FDA]
Use Classification
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 Information1,3-Propanedithiol: ACTIVE
응용 분야
출처Reported found in cooked or boiled beef.
용도1,3-Propanedithiol is used as a reagent in the preparation of thioketals and thioacetals. It acts as a flavoring agent. It is used as a precursor in the synthesis of cyclic dithioacetal (1,3-dithiane) derivatives of carbonyl compounds. It is involved in the preparation of diiron propanedithiolate hexacarbonyl by reacting reaction with triiron dodecacarbonyl. Further, it is used for the protection of aldehydes and ketones through their reversible formation of dithianes. In addition to this, it reacts with metal ions to form chelate rings.
일반 설명Clear orange oil with a disagreeable odor.
상·하류 제품 정보
상류 원료
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