CAS 119365-69-4 (R)-Dihydrolipoic acid (HCID 9834298)

基本情報

CAS: 119365-69-4
標準SMILES: O=C(O)CCCC[C@@H](S)CCS
InChIKey: IZFHEQBZOYJLPK-SSDOTTSWSA-N
分子式: C8H16O2S2
平均分子量: 208.3 g/mol
単同位体質量: 208.0591721

名称と識別子

優先名称: (R)-Dihydrolipoic acid
IUPAC: (6R)-6,8-bis(sulfanyl)octanoic acid
英語名: (R)-6,8-Dimercaptooctanoic acid
分子式: C8H16O2S2
分子量: 208.34

名称と別名

(R)-dihydrolipoic acidDihydrolipoic acid, RDihydrolipoic acid, (R)-r-dihydrolipoic acid(6R)-6,8-dimercaptooctanoic acid(6R)-6,8-disulfanyloctanoic acidRDHLADihydrothioctic acid, (R)-(+)-6,8-Dithiooctanoic acid(6R)-6,8-bis(sulfanyl)octanoic acidOctanoic acid, 6,8-dimercapto-, (6R)-(R)-DHLA

名称をさらに表示

α-Dihydrolipoic acidLipoic Acid Impurity 32R-(+)-Dihydrolipoic acid(R)-6,8-Dimercaptooctanoicaci(R)-6,8-Dimercaptooctanoic acid

(6R)-DHLAUNII-00K1YL9Q69(R)-Dihydro-alpha-lipoic acid(R)-6,8-Dihydrothioctic acid(6R)-6,8-dihydrothioctic acid00K1YL9Q69CHEBI:45230R-DIHYDROLIPOIC ACID [WHO-DD]

データベース識別子

CAS: 119365-69-4
PubChem CID: 9834298
DTXSID: DTXSID60963521
ChEBI: CHEBI:45230
UNII: 00K1YL9Q69
EC Number: 663-883-7
Nikkaji: J67.184C

物性

構造計算による物性

XLogP: 1.8
極性表面積: 39.3 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 7
重原子数: 12
形式電荷: 0
複雑度: 128

物理化学的性質

沸点: 361 °C · 361°C
比重(密度): 1.134 · 1.134
闪点: 172 °C · 172°C
酸解離定数(Pka): 4.74 · 4.74±0.10(Predicted)
InChI: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1
InChIKey: IZFHEQBZOYJLPK-SSDOTTSWSA-N
SMILES: C(O)(=O)CCCC[C@@H](S)CCS

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.