化工社化工社 化学情報印刷レポート · 研究参考用
1,3-プロパンジチオール
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
識別子と物理属性
| CAS No. | 109-80-8 |
|---|---|
| 分子式 | C3H8S2 |
| 平均分子量 | 108.23 g/mol |
| 単同位体質量 | 108.0067426 g/mol |
| SMILES | SCCCS |
| InChIKey | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| PubChem CID | 8013 |
| ChEBI | CHEBI:44864 |
| EC No. | 203-706-9 |
| DTXSID | DTXSID0059376 |
| 現地名 | 1,3-プロパンジチオール |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 2 |
| 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 |
| 密度 | 1.0722 at 68 °F (NTP, 1992) - Denser than waterwill sink1.077-1.078 (d20/4)1.078 g/mL at 25 °C (lit.) |
| 溶解度 | less than 1 mg/mL at 70 °F (NTP, 1992)insoluble in watermiscible in fat(in ethanol)<0.1 g/100 mL で 21 ºC |
| 引火点 | 138 °F (NTP, 1992) |
| 沸点 | 336 °F at 760 mmHg (NTP, 1992)169.00 to 173.00 °C. @ 760.00 mm Hg169-173 °C105 °C (100 mm Hg)63 °C (15 mm Hg)169 °C (lit.) |
| 融点 | -110 °F (NTP, 1992)-79 °C-79 °C (lit.) |
| 蒸気圧 | 16.3 mmHg at 28 °F22.8 mmHg at 77 °F34.6 mmHg at 108 °F (NTP, 1992)22.8 [mmHg]5 mm Hg ( 37.7 °C) |
| 屈折率 | 1.537-1.539n20/D 1.539(lit.) |
| Physical Description | 1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)Liquid with a disagreeable odor[Merck Index] Clear orange liquid[NTP] Clear colorless to pale yellow liquid[Acros Organics MSDS]liquid with odour of sulfur or meat |
| Kovats Retention Index | 92189895186114571448 |
| 蒸気密度 | >1 (vs air) |
| FEMA | 3588 | 1,3-PROPANEDITHIOL |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 9.86±0.10(Predicted) |
| 外観・状態 | 液体 |
| 色 | クリアライトイエロー |
| 比重 | 1.078 |
| 臭い | プロピレングリコール中0.10%。肉っぽい硫黄 |
| においのタイプ | 肉の風味 |
| 由来生物 | synthetic |
| Merck | 14,7801 |
| JECFA Number | 535 |
| BRN | 1071197 |
| 安定性 | 安定。酸化剤、塩基、還元剤、アルカリ金属と相容れない。涼しく保管してください。 |
| 主な用途 | フレーバーそして香料 |
| InChI | 1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 |
| InChIKey | ZJLMKPKYJBQJNH-UHFFFAOYSA-N |
| SMILES | SCCCS |
| LogP（分配係数） | 1.70 |
| CAS データベース | 109-80-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,3-Propanedithiol(109-80-8) |
| EPAの化学物質情報 | 1,3-Propanedithiol (109-80-8) |
化学的特性
colourless to slightly yellow liquid
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 7.1% (11 of 154) of reports.WarningH302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (83.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (83.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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.Reported as not meeting GHS hazard criteria per 11 of 154 reports by companies.There are 15 notifications provided by 143 of 154 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Chemical: 1,3-PropanedithiolStatus: Active Update: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/198021,3-Propanedithiol: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Flammable Liquid |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound include skin, eye, mucous membrane and upper respiratory tract irritation.ACUTE/CHRONIC HAZARDS: This compound emits highly toxic fumes when heated to decomposition. It may cause skin, eye, mucous membrane and upper respiratory tract irritation. (NTP, 1992) |
| 有害性の概要 | Safe when used as a flavoring agent in food[JECFA] A skin, eye, mucous membrane, and upper respiratory tract irritant |
用途
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.