12-Mercaptododecanoic acid

HCID 566670

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基本情報

CAS: 82001-53-4
標準SMILES: O=C(O)CCCCCCCCCCCS
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
分子式: C12H24O2S
平均分子量: 232.38 g/mol
単同位体質量: 232.14970101

名称と識別子

優先名称: 12-Mercaptododecanoic acid
IUPAC: 12-sulfanyldodecanoic acid
英語名: 12-Mercaptododecanoic acid
分子式: C12H24O2S
分子量: 232.38

名称と別名

12-Mercaptododecanoic acid82001-53-4DTXSID70340708RefChem:437346DTXCID50291789625-360-112-Sulfanyldodecanoic acidDodecanoic acid, 12-mercapto-12-Mercaptododecanic Acid12-Sulfanyldodecanoic acid #SCHEMBL41249612-mercapto-1-dodecanoic acid

名称をさらに表示

12-Mercaptododecanoic acid 96%12-Mercaptododecanoic acid ,97%12-Mercaptododecanoic acid, 96%12-Mercaptododecanoic acid, 99%AR-1H3097MFCD08705252AKOS028108696AS-92264

データベース識別子

CAS: 82001-53-4
PubChem CID: 566670
DTXSID: DTXSID70340708
EC Number: 625-360-1
Nikkaji: J691.364D

物性

構造計算による物性

XLogP: 4.6
極性表面積: 38.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 11
重原子数: 15
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 46 · 46-50 °C
沸点: 366.5 · 366.5±15.0 °C(Predicted)
比重(密度): 0.987 · 0.987±0.06 g/cm3(Predicted)
闪点: 110 ℃ · >110℃
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
外見: solid
InChI: 1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14)
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCCCCS

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: UN 3335
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用This compound is used to produce hydrophilic SAMs. The resulting monolayers which are terminated with carboxylic acids can be further functionalized to introduce more complex end groups. Used in a study of the effect of molecular structure on the precision of copper-bound α,ω-mercaptoalkanoic acid "molecular ruler" stacks.

一般的な説明12-Mercaptododecanoic acid (MDA) is a carboxylic acid terminated thiol that forms self-assembled monolayers (SAMs) on a variety of surfaces. It provides a blocking effect and immobilizes the surface atoms.