基本情報
- CAS
17322-94-0- 標準SMILES
CCCCCCCCCCCCCCCCCCS- InChIKey
QJAOYSPHSNGHNC-UHFFFAOYSA-N- 分子式
- C18H38S
- 平均分子量
- 286.6 g/mol
- 単同位体質量
- 286.26942222
概要
1-octadecanethiol appears as white powder with an extremely unpleasant smell. May be harmful by ingestion, inhalation or through skin contact. Eye, skin and respiratory irritant.
名称と識別子
- 優先名称
- 1-Octadecanethiol
- IUPAC
- octadecane-1-thiol
- 現地名
- 1-オクタデカンチオール
- 英語名
- Octadecanethiol
- 分子式
- C18H38S
- 分子量
- 286.56
名称と別名
1-OCTADECANETHIOL2885-00-9Stearyl mercaptann-Octadecyl mercaptanOctadecyl mercaptan1-Mercaptooctadecanen-octadecanethioloctadecylthiol1-Octadecyl mercaptanNSC 5545DTXSID0062686RefChem:76749
名称をさらに表示
1-オクタデカンチオールオクタデシルメルカプタンステアリルメルカプタンオクタデカン-1-チオールステアリル メルカプタンN-オクタデカンチオールN-オクタデシルメルカプタンオクタデカンチオールN‐オクタデカンチオール1-オクタデカンチオール, 96%メルカプタンMercaptanODMMERCAPTAN C18
DTXCID8037887220-744-1octadecane-1-thiolOctadecanethiolOCTADECANTHIOLMFCD00004886NSC-554517322-94-0
データベース識別子
- CAS
17322-94-0、2885-00-9- PubChem CID
- 17905
- DTXSID
DTXSID0062686- UNII
- 3V2V92U86E
- EC Number
- 220-744-1
- Nikkaji
- J97.163D
物性
構造計算による物性
- XLogP
- 9.4
- 極性表面積
- 1 Ų
- 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
- 16
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 145
実験および物理化学的性質
Chemical ClassesOther Classes -> Thiols
LogP9.12 (estimated)
Density
0.85 (NIOSH, 2024) - Less dense than water; will float
Relative density (water = 1): 0.85
0.85
Solubility
Insoluble (NIOSH, 2024)
Solubility in water: none
Insoluble
Flash Point
185 °C
185 °C c.c.
Decomposition366 °C
Melting Point
77 °F (NIOSH, 2024)
24-31 °C
77 °F
Physical Description
1-octadecanethiol appears as white powder with an extremely unpleasant smell. May be harmful by ingestion, inhalation or through skin contact. Eye, skin and respiratory irritant.
Greasy, white semi-solid with a disagreeable, offensive odor; [CHEMINFO]
OILY WHITE SOLID IN VARIOUS FORMS WITH CHARACTERISTIC ODOUR.
Solid or liquid (above 77 °F).
物理化学的性質
- 融点
- 30 · 30-33 °C(lit.)
- 沸点
- 204 · 204-210 °C11 mm Hg(lit.)
- 比重(密度)
- 0.847 g/mL · 0.847 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.5 hPa · <0.5 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.3610
- 闪点
- 55 °F · 55 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 外見
- 結晶性固体
- 酸解離定数(Pka)
- 10.49 · 10.49±0.10(Predicted)
- 色
- 白い
- 比重
- 0.832 · 0.832 (30℃)0.847
- 水溶解度
- 不溶性
- BRN
- 1811934 · 1811934
- 安定性
- 安定性可燃性。安定。強力な酸化剤、塩基、還元剤、アルカリ金属とは相容れない。
- InChI
- 1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
- InChIKey
- QJAOYSPHSNGHNC-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCCCCCCCS
- LogP
- 8 at · 8 at 20℃
- CAS データベース
- 2885 · 2885-00-9(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1-Octadecanethiol(2885-00-9)
- EPAの化学物質情報
- 1 · 1-Octadecanethiol (2885-00-9)
化学的性質
化学的特性white powder with an extremely unpleasant smell
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
Warning
H315 (87.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 140 reports by companies from 9 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-Octadecanethiol
Status: Active Update: 09-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23603
1-Octadecanethiol: Does not have an individual approval but may be used under an appropriate group standard
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.)
DOT LabelFlammable Liquid Poison
Fire Hazards
Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Health HazardsExcerpt from NIOSH Pocket Guide for 1-Octadecanethiol:
Hazards SummarySymptoms of overexposure include weakness, cyanosis, and convulsions; [CAMEO] See THIOLS;
DOT ID and Guide1228 131(liquid)
Reactive GroupSulfides, Organic
Reactivity Profile
1-OCTADECANETHIOL is non-flammable but combustible (Flash point >100 °F and <140 °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 gas; reacts with halogenated hydrocarbons to yield HX. Reacts exothermically with aldehydes. Emits toxic compounds of sulfur when when heated to decomposition.
Chemical DangersReacts violently with oxidants, reducing agents, strong acids and strong bases. Decomposes on heating. This produces toxic and corrosive fumes including hydrogen sulfide and sulfur oxides.
Flammable LimitsCombustible Solid
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesSkin Irrit. 2 (87.1%)
安全と保護具
Fire Fighting
Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Use water spray, powder, alcohol-resistant foam, carbon dioxide.
First Aid Measures
Fresh air, rest.
Rinse and then wash skin with water and soap.
Rinse with plenty of water for several minutes (remove contact lenses if easily possible).
Rinse mouth.
First Aid
Excerpt from NIOSH Pocket Guide for 1-Octadecanethiol:
(General first aid procedures)
Safe StorageSeparated from strong oxidants, strong acids, bases and strong reducing agents.
Nonfire Spill ResponseExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Spillage DisposalSweep spilled substance into containers. Then store and dispose of according to local regulations.
Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames.
Inhalation RiskA harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
毒性情報
Target OrgansEyes, skin, respiratory system, central nervous system, blood
Adverse EffectsOther Poison - Chemical Asphyxiant
Exposure Routesinhalation, skin absorption, ingestion, skin and/or eye contact
Signs and Symptoms
Redness.
Headache. Nausea. Vomiting.
irritation eyes, skin, respiratory system; headache, dizziness, lassitude (weakness, exhaustion), cyanosis, nausea, convulsions
ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.
安全データ
- OEL
- Ceiling: 0.5 ppm (5.9 mg/m3) [15-minute]
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1170 3/PG 2
- 毒性
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rat > 2000 mg/kg
- hs_code
- 29309070
- risk_code
- 36/37/38
- 化審法
- (2)-464
- hazard_code
- F,Xi
- safety_code
- 7-16-37/39-26-36
- 自然発火温度
- >200 °C
- Hazard Classifications
- Aquatic Acute 1Skin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
Uses1-Octadecanethiol is used in chemical organic synthesis; in synthetic rubber processing, and in tarnish-preventing agents; [CHEMINFO]
Household ProductsInformation on 3 consumer products that contain Octadecyl mercaptan in the following categories is provided:
General Manufacturing Information1-Octadecanethiol: ACTIVE
応用分野
解説アルコールのOH基がSH基に置き換わった化合物R－SHに対する旧名．現在の命名法ではチオール(thiol)といい，メルカプタンという名称は廃棄された．ただし，SH基に対しては，現在もメルカプト基(mercapto)という名称が残っている．
用途有機合成原料。
使用1-Octadecanethiol (ODT) is used to deposit thiolated molecules onto the surface of gold substrates, such as SAMs on gold quartz crystal resonators, on the tip of atomic force microscope probes, capacitive sensors.
一般的な説明1-Octadecanethiol (ODT) is a water soluble sulfur compound with an 18 carbon alkyl chain, which forms a strong hydrophobic assembly with transition metals, like gold .It forms self-assembled monolayers (SAMs) on the surface of such transition metals. The thiol membrane when covalently bonded with the surface of the metal electrode, it shows electrostriction phenomenon leading to variation in capacitance.ODT SAMs have a hydrophobic surface with contact angle of 102oC.
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