1-헥사데칸티올
1-헥사데칸티올 · 1-HEXADECANETHIOL · N-HEXADECYL MERCAPTAN · HEXADECYL THIOL · hexadecane-1-thiol · HEXADECYL MERCAPTAN · Cetanethiol · MERCAPTAN C16
식별자 및 물리적 특성
| CAS No. | 22208-70-4 |
|---|---|
| 분자식 | C16H34S |
| 평균 분자량 | 258.5 g/mol |
| 단동위원소 질량 | 258.23812226 g/mol |
| SMILES | CCCCCCCCCCCCCCCCS |
| InChIKey | ORTRWBYBJVGVQC-UHFFFAOYSA-N |
| PubChem CID | 18015 |
| EC No. | 220-846-6 |
| DTXSID | DTXSID6062709 |
| 현지명 | 1-헥사데칸티올 |
화학 및 물리적 성질
| XLogP | 8.3 |
|---|---|
| 극성 표면적 | 1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 14 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 123 |
| 물질 분류 | Other Classes -> Thiols |
| SpringerMaterials Properties | Boiling point |
| 밀도 | 0.85 (NIOSH, 2024) - Less dense than waterwill floatRelative density (water = 1): 0.840.84 g/mL at 25 °C(lit.) |
| 용해도 | Insoluble (NIOSH, 2024)Solubility in water: none |
| 인화점 | 215 °F (NIOSH, 2024)Flash point =102 °C135 °C o.c. |
| 녹는점 | 64 to 68 °F (NIOSH, 2024)18 °C64-68 °F18-20 °C(lit.) |
| 증기 밀도 | Relative vapor density (air = 1): 8.9 |
| 증기압 | 0.1 mmHg (NIOSH, 2024)0.1 [mmHg]Vapor pressure, Pa at 20 °C: 10<0.1 hPa (20 °C) |
| Physical Description | 1-hexadecanethiol appears as colorless liquid or white solid (below 19 °C) with a strong unpleasant odor. Density (as liquid at 25 °C): 0.83 g/cm3.Colorless liquid or solid (below 64-68 degrees F) with a strong odor[NIOSH]LIQUID WITH CHARACTERISTIC ODOUR.Colorless liquid or solid (below 64-68 °F) with a strong odor. |
| 끓는 점 | 184-191 °C7 mm Hg(lit.) |
| 굴절률 | n20/D 1.462(lit.) |
| 저장 조건 | 2-8°C |
| 물리적 상태 | 액체 또는 왁스 같은 고체 |
| pKa(산도 계수) | 10.49±0.10(Predicted) |
| 비중 | 0.847 (20/4℃) |
| 색상 | 투명한 무색 또는 흰색~담황색 |
| 용해도 | 불용성 |
| BRN | 1748495 |
| InChI | 1S/C16H34S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 |
| InChIKey | ORTRWBYBJVGVQC-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCCCCCCCS |
| LogP(분배 계수) | 8.140 |
| NIST | 1-Hexadecanethiol(2917-26-2) |
| EPA | 1-Hexadecanethiol (2917-26-2) |
화학적 성질
Clear colorless liquid or white to pale yellow
안전 및 규제
| GHS 분류 | WarningH319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1-HexadecanethiolCetylmercaptan: Does not have an individual approval but may be used under an appropriate group standardThe 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.) |
| 운송 라벨(DOT) | Class 9 |
| 화재 위험 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 건강 유해성 | Excerpt from NIOSH Pocket Guide for 1-Hexadecanethiol: |
| 유해성 요약 | See THIOLS |
| 운송 번호 및 가이드(DOT) | 1228 131(liquid) |
| 반응성 그룹 | Sulfides, Organic |
| Reactivity Profile | 1-HEXADECANETHIOL is non-flammable but combustible (flash point exceeds 200 °F). Incompatible with oxidizing agents, strong acids and strong bases, alkali metals, and nitric acid. Can react with water, steam or acids to produce toxic and flammable vapors. Reacts violently with powerful oxidizing agents such as calcium hypochlorite (Ca(OCl)2) to generate SOx. Reacts with hydrides to form flammable H2 gasreacts with halogenated hydrocarbons to yield hydrogen halides. Reacts exothermically with aldehydes. Emits toxic compounds of sulfur when when heated to decomposition. |
| Chemical Dangers | Decomposes on burning. This produces toxic gases including sulfur oxides. Reacts violently with strong oxidants, acids, reducing agents and metals. |
| Flammable Limits | Class IIIB Combustible Liquid: Fl.P. at or above 200 °F. |
| Air and Water Reactions |
용도
용도
1-Hexadecanethiol is used in the study of nanoparticles and self-assembled monolayers. It is also used to prepare thiol-functionalized 1.5 nm gold nanoparticles via a ligand exchange process with triphenylphosphine-stabilized nanoparticles and in the formation of hydrophobic self-assembled monolayers (SAMs). Due to the length of the alkane chain, the resulting monolayer is highly ordered. 1-Hexadecanethiol is also employed in different fields such as biomedicine, chemical industry, also used in electroplating industry and chemical auxiliaries.
일반 설명
Colorless liquid or white solid (below 19° C) with a strong unpleasant odor. Density (as liquid at 25°C) 0.83 g cm-3.