化工社化工社 化学情報印刷レポート · 研究参考用
1-ヘプタンチオール
1-ヘプタンチオール · ヘプチルチオール · n-ヘプチルメルカプタン · ヘプタン-1-チオール · ヘプチルメルカプタン · Heptanethiol · usafek-2122 · HEPTANTHIOL
識別子と物理属性
| CAS No. | 1639-09-4 |
|---|---|
| 分子式 | C7H16S |
| 平均分子量 | 132.27 g/mol |
| 単同位体質量 | 132.09727168 g/mol |
| SMILES | CCCCCCCS |
| InChIKey | VPIAKHNXCOTPAY-UHFFFAOYSA-N |
| PubChem CID | 15422 |
| ChEBI | CHEBI:169461 |
| EC No. | 216-678-8 |
| DTXSID | DTXSID3061841 |
| 現地名 | 1-ヘプタンチオール |
化学・物理的性質
| XLogP | 3.9 |
|---|---|
| 極性表面積 | 1 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 5 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 35 |
| LogP（分配係数） | 3.7 |
| 密度 | 0.84 (NIOSH, 2024) - Less dense than waterwill floatRelative density (water = 1): 0.840.840-0.8460.844 g/mL at 25 °C (lit.) |
| Viscosity | 1.24 cP at 20 °C |
| 溶解度 | Insoluble (NIOSH, 2024)0.00926 mg/mL at 20 °CSolubility in water: very poorPractically insoluble or insoluble in waterSoluble (in ethanol)0.009g/l |
| 引火点 | 115 °F (NIOSH, 2024)46 °C46 °C c.c. |
| 沸点 | 351 °F at 760 mmHg (NIOSH, 2024)175.00 °C. @ 765.00 mm Hg176 °C175-176 °C173-176 °C/765 mmHg (lit.) |
| 融点 | -46 °F (NIOSH, 2024)-43 °C-43°C |
| 蒸気密度 | Relative vapor density (air = 1): 4.6 |
| 蒸気圧 | 1.31 [mmHg]Vapor pressure, kPa at 25 °C: 0.171.5 hPa ( 25 °C) |
| 屈折率 | 1.497-1.503n20/D 1.4505(lit.) |
| Physical Description | 1-heptanethiol is a colorless liquid with a strong unpleasant odor. Mp: -41.3 °Cbp: 177 °C. Density: 0.84 g cm-3. Insoluble in water.Colorless liquid with a strong odor[NIOSH]COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.Colourless liquidOnion aromaColorless liquid with a strong odor. |
| Kovats Retention Index | 101810201011101310551018.41031102412671253.81248.71256 |
| FEMA | 4259 | HEPTANE-1-THIOL |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 10.76±0.25(Predicted) |
| 外観・状態 | clear liquid |
| 色 | Colorless to Almost colorless |
| 臭い | プロピレングリコール中0.10%。硫黄のタマネギ |
| においのタイプ | 硫黄の |
| 爆発限界 | 0.9%(V) |
| 由来生物 | synthetic |
| JECFA Number | 1663 |
| BRN | 1731687 |
| ヘンリー定数 | 4.2×10-4 mol/(m3Pa) at 25℃, Plyasunova et al. (2004) |
| 主な用途 | フレーバーそして香料 |
| InChI | 1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 |
| InChIKey | VPIAKHNXCOTPAY-UHFFFAOYSA-N |
| SMILES | CCCCCCCS |
| LogP（分配係数） | 3.91 |
| CAS データベース | 1639-09-4(CAS DataBase Reference) |
| NISTの化学物質情報 | 1-Heptanethiol(1639-09-4) |
| EPAの化学物質情報 | 1-Heptanethiol (1639-09-4) |
化学的特性
1-Heptanethiol is a flammable, colorless liquid with a strong odor.
安全性と法規制
| GHS 分類 | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H315 (14.7%): Causes skin irritation [Warning Skin corrosion/irritation]P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 156 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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-HeptanethiolCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 輸送ラベル（DOT） | Flammable Liquid Poison |
| 火災危険 | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. CAUTION: Methanol (UN1230) will burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.) Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion and poison hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 46 °C explosive vapour/air mixtures may be formed. |
| 健康有害性 | Excerpt from NIOSH Pocket Guide for 1-Heptanethiol:Exposure Routes: Inhalation, ingestion, skin and/or eye contactSymptoms: Irritation eyes, skin, nose, throatlassitude (weakness, exhaustion), cyanosis, increased respiration, nausea, drowsiness, headache, vomiting |
用途
用途
有機合成原料、香料材料。
一般的な説明
Colorless liquid with a strong unpleasant odor. Mp: -41.3°C; bp: 177°C. Density: 0.84 g cm-3. Insoluble in water.