基本情報
- CAS
1191-62-4- 標準SMILES
SCCCCCCCCS- InChIKey
PGTWZHXOSWQKCY-UHFFFAOYSA-N- 分子式
- C8H18S2
- 平均分子量
- 178.4 g/mol
- 単同位体質量
- 178.08499292
概要
1,8-Octanedithiol is an alkanethiol.
名称と識別子
- 優先名称
- 1,8-Octanedithiol
- IUPAC
- octane-1,8-dithiol
- 現地名
- オクタン-1,8-ジチオール
- 英語名
- 1,8-Octanedithiol
- 分子式
- C8H18S2
- 分子量
- 178.36
名称と別名
1,8-OCTANEDITHIOL1191-62-4Octane-1,8-dithiol1,8-DimercaptooctaneOctamethylene dimercaptan1,8-OctamethylenedithiolFEMA No. 3514DTXSID8047474KH3W3161HSDTXCID6027474RefChem:73783214-738-8
名称をさらに表示
1,8-オクタンビスチオールオクタン-1,8-ビスチオール1,8-オクタン-ジチオール1,8-オクタンジチオールオクタン-1,8-ジチオール1,8-ジメルカプトオクタン1,8‐オクタンジチオール1,8-オクタンジチオール, 98%OctanedithiolFEMA 3514NANOTHINKS THIO8Octan-1,8-dithiol1,8-Octanebisthiolnanothinkstm thio8NANOTHINKS(R) THIO8Octane-1,8-bisthiol
MFCD00003574SCHEMBL63238OCTANEDITHIOL, 1,8-CHEBI:172319Tox21_3036211,8-Octanedithiol, >=97%, FGAKOS015897631O0374
データベース識別子
- CAS
1191-62-4- PubChem CID
- 14493
- DTXSID
DTXSID8047474- ChEMBL
CHEMBL3188161- ChEBI
CHEBI:172319- UNII
- KH3W3161HS
- EC Number
- 214-738-8
- Nikkaji
- J86.719E
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 2 Ų
- 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
- 7
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 47.2
実験および物理化学的性質
Chemical ClassesOther Classes -> Thiols
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.962 (d20/4)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; miscible in oil
(in ethanol)
Boiling Point
142.00 °C. @ 30.00 mm Hg
269-270 °C; 193 °C (100 mm Hg)
Melting Point0.9 °C
Refractive Index1.503-1.504
Physical Description
Liquid with odor of "stench"; [MSDSonline]
Liquid
物理化学的性質
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 138 reports by companies from 5 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1,8-Octanedithiol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1,8-Octanedithiol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryAn irritant; Harmful if swallowed; Inhalation can cause CNS effects; [MSDSonline] See THIOLS.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
毒性情報
Adverse EffectsOther Poison - Chemical Asphyxiant
安全データ
- wgk
- 3
- rtecs
- RG9610000
- ridadr
- UN 1170
- hs_code
- 29309090
- risk_code
- 22-36/37/38-20/21/22
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 36-36/37/39-26
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
使用OCT may be used as a processing additive that can functionalize the electrode layer to enhance the power efficiency of P3HT:PCBM solar cells. It may also be used to form a SAM on gold electrodes to enhance the electrochemical properties.
一般的な説明1,8-Octanedithiol (OCT) is an alkanedithiol, which forms a self-assembled monolayer (SAM) on a variety of metal surfaces. OCT contains linearly arranged carbon-carbon bonds (CC) and two sulfur atoms at the end facilitating the attachment with the surface atoms of the substrates. It mainly forms an organo-metallic system, which can be used to improve the electron transport medium for a wide range of electronic applications.
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