基本情報
- 標準SMILES
CCCCCCCCSCCCCCCCC- InChIKey
LOXRGHGHQYWXJK-UHFFFAOYSA-N- 分子式
- C16H34S
- 平均分子量
- 258.5 g/mol
- 単同位体質量
- 258.23812226
名称と識別子
- 優先名称
- Dioctyl sulfide
- IUPAC
- 1-octylsulfanyloctane
- 現地名
- n-オクチルスルフィド
- 英語名
- DI-N-OCTYL SULFIDE
- 分子式
- C16H34S
- 分子量
- 258.51
名称と別名
名称をさらに表示
データベース識別子
- CAS
2690-08-6- PubChem CID
- 75901
- DTXSID
DTXSID1062594- ChEMBL
CHEMBL2398216- UNII
- KWB0X6Z9EG
- EC Number
- 220-259-5
- Nikkaji
- J97.166I
物性
構造計算による物性
- XLogP
- 7.7
- 極性表面積
- 25.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 14
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 109
実験および物理化学的性質
Kovats Retention Index
1885;1875;1892;1838;1866.9;1885
2048
物理化学的性質
- 融点
- -1 °C · -1°C
- 沸点
- 180 °C10 · 180 °C10 mm Hg(lit.)
- 比重(密度)
- 0.842 g/mL · 0.842 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.462(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- 2 · 2-8°C, stored under nitrogen
- 外見
- clear liquid
- 色
- Colorless to Light yellow
- 比重
- 0.85 · 0.85
- 水溶解度
- 0.004678 mg/L · 水への溶解度、0.004678 mg/L @ 25°C (est)
- BRN
- 1701624 · 1701624
- InChI
- 1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
- InChIKey
- LOXRGHGHQYWXJK-UHFFFAOYSA-N
- SMILES
- CCCCCCCCSCCCCCCCC
- LogP
- 8.11 · 8.110 (est)
- CAS データベース
- 2690 · 2690-08-6(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · Octane, 1,1'-thiobis- (2690-08-6)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 3.7% (2 of 54) of reports.
Danger
H318 (72.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (24.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H412 (14.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264+P265, P273, P280, P305+P351+P338, P305+P354+P338, P317, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 54 reports by companies.;There are 4 notifications provided by 52 of 54 reports by companies with hazard statement code(s).;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.
危険有害性情報
Hazards Summary
May cause irritation or injury to skin (pain, swelling, and blistering) and eyes (impaired vision), depending on severity of exposure and speed of treatment; Harmful by ingestion (may cause lung damage by aspiration); [Chevron Phillips MSDS] See Diethyl sulfide.
毒性情報
法規制情報
安全データ
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2930.90.9250
- risk_code
- 41
- 化審法
- (2)-472
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-39
- Hazard Classifications
- Eye Dam. 1
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
Uses
Used as a mineral collector; [Chevron Phillips MSDS]
Mining [Category: Industry]
応用分野
使用It is employed as a pharmaceutical intermediate.
上流・下流製品情報
下流製品
サプライヤー50 社
関連反応
関連ノート
読み込み中…