Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
N-옥틸메르캅탄
1-옥테인티올 · N-옥탄 · N-옥틸메르캅탄 · 1-OCTANETHIOL · NOM · Octanethiol · Octane-1-thiol · N-OCTYL MERCAPTAN
식별자 및 물리적 특성
| CAS No. | 111-88-6 |
|---|---|
| 분자식 | C8H18S |
| 평균 분자량 | 146.3 g/mol |
| 단동위원소 질량 | 146.11292158 g/mol |
| SMILES | CCCCCCCCS |
| InChIKey | KZCOBXFFBQJQHH-UHFFFAOYSA-N |
| PubChem CID | 8144 |
| ChEMBL | CHEMBL3182056 |
| ChEBI | CHEBI:188351 |
| EC No. | 203-918-1 |
| DTXSID | DTXSID4026894 |
| 현지명 | N-옥틸메르캅탄 |
화학 및 물리적 성질
| XLogP | 4.4 |
|---|---|
| 극성 표면적 | 1 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 43.8 |
| 물질 분류 | Other Classes -> ThiolsFlammable agents - 2nd degree |
| SpringerMaterials Properties | Boiling point |
| 농약 | Environmental transformation -> Pesticide transformation products (metabolite, successor) |
| LogP(분배 계수) | 4.21 (estimated) |
| 냄새 | Mild odor0.10?%?in?디프로필렌 글리콜에서. 유황의 |
| 밀도 | 0.84 (NIOSH, 2024) - Less dense than waterwill float0.8433 at 20 °C/4 °CRelative density (water = 1): 0.840.8433 @ 20°C0.843 g/mL at 25 °C (lit.) |
| Color/Form | Water-white liquid |
| 용해도 | Insoluble (NIOSH, 2024)Soluble in ethanolslightly soluble in carbon tetrachlorideInsoluble in waterSolubility in water: none0.004g/L |
| 인화점 | 115 °F (NIOSH, 2024)69 °C156 °F (69 °C) (Open cup)69 °C o.c.(oc) 115 °F55 °F |
| 끓는 점 | 390 °F at 760 mmHg (NIOSH, 2024)199.1 °C at 760 mm Hg199 °C198.1 °C @760 [mm Hg]197-200 °C (lit.) |
| Decomposition | The substance decomposes on burning producing toxic gases including hydrogen sulfide and sulfur oxides. |
| 녹는점 | -57 °F (NIOSH, 2024)-49.2 °CLiquid molar volume = 0.174195 cu m/kmolIG Heat of Formation = -1.7010X10+8 J/kmolHeat Fusion at Melting Point = 2.4000X10+7 J/kmol-49 °C |
| 증기압 | 0.3 hPa (20 °C) |
| 굴절률 | n20/D 1.452(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 10.55±0.10(Predicted) |
| 색상 | 무색의 |
| 비중 | 0.843 (20/4℃) |
| 후각 역치 | 0.0016ppm |
| 용해도 | 물과 섞이지 않습니다. |
| BRN | 1733101 |
| 헨리 상수 | 7.1×10-4 mol/(m3Pa) at 25℃, Yaws et al. (2003) |
| 안정성 | 안정적인. 강산, 강산화제, 알칼리 금속과 호환되지 않습니다. |
| InChI | 1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 |
| InChIKey | KZCOBXFFBQJQHH-UHFFFAOYSA-N |
| SMILES | CCCCCCCCS |
| LogP(분배 계수) | 4.21 at 20℃ |
| NIST | 1-Octanethiol(111-88-6) |
| EPA | 1-Octanethiol (111-88-6) |
화학적 성질
colourless liquid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 5.9% (17 of 286) of reports.WarningH315 (14%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 286 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1-Octanethiol1-Octanethiol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanethiol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 20-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/197271-Octanethiol: 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) | Flammable Liquid Poison |
| 화재 위험 | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Above 69 °C explosive vapour/air mixtures may be formed. |
| 화재 가능성 | Combustible |
| 건강 유해성 | Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]: |
| 유해성 요약 | May irritate or burn skin and eyesVapors may cause dizziness or suffocation. [CAMEO] An eye irritantAbsorption of large amounts by ingestion or inhalation could produce CNS depression and convulsions. Workers avoid because of obnoxious smell. [CHEMINFO] See THIOLS |
| 운송 번호 및 가이드(DOT) | 1228 131 |
| 반응성 그룹 | Sulfides, Organic |
| Reactivity Profile |
용도
용도
1-Octanethiol can be used to improve charge injection by creating a monolayer of this material on gold source-drain electrode surfaces for bottom-contact thin-film transistors (TFTs).
일반 설명
A clear colorless liquid. Flash point 115°F. Insoluble in water and less dense than water. Used to make other chemicals.