1,3-プロパンジチオール
1,3-Propanedithiol
基本情報
- CAS
109-80-8- 標準SMILES
SCCCS- InChIKey
ZJLMKPKYJBQJNH-UHFFFAOYSA-N- 分子式
- C3H8S2
- 平均分子量
- 108.23 g/mol
- 単同位体質量
- 108.0067426
概要
1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)
名称と識別子
- 優先名称
- 1,3-Propanedithiol
- IUPAC
- propane-1,3-dithiol
- 現地名
- 1,3-プロパンジチオール
- 英語名
- 1,3-Dimercaptopropane
- 分子式
- C3H8S2
- 分子量
- 108.23
名称と別名
1,3-Propanedithiol109-80-8Propane-1,3-dithiol1,3-DIMERCAPTOPROPANETrimethylene dimercaptanDithiotrimethyleneglycolTrimethylenedithiolTrimethylenedithioglycol1,3-Propanedimercaptan1,3-propane dithiolFEMA No. 3588R4LUJ82U52
名称をさらに表示
1,3-プロパンジチオールプロパン-1,3-ジチオールトリメチレンジメルカプタントリメチレンジチオグリコール1,3-プロパンビスチオール1,3-ジメルカプトプロパンプロパン-1,3-ビスチオール1,3-プロパンジチオ-ルトリメチレンジチオール1,3‐プロパンジチオールPDTFEMA 35881,3-dimercaptopropan1,3-diethyl thiol1,3-DITHIOPROPANE1,3-propyldithiol
1,3-TRIMETHYLENEDITHIOLDTXSID0059376CHEBI:44864RefChem:72944DTXCID5033129203-706-9MFCD00004904NDR-132
データベース識別子
- CAS
109-80-8- PubChem CID
- 8013
- DTXSID
DTXSID0059376- ChEBI
CHEBI:44864- UNII
- R4LUJ82U52
- EC Number
- 203-706-9
- Nikkaji
- J4.503I
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 12.4
実験および物理化学的性質
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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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)
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
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
応用分野
用途有機合成用試薬。
天然物の起源Reported found in cooked or boiled beef.
使用1,3-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.
一般的な説明Clear orange oil with a disagreeable odor.
上流・下流製品情報
上流原料
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