Diethyl [S-(R*,R*)]-tartrate (HCID 117410)

名称と識別子

優先名称: Diethyl [S-(R*,R*)]-tartrate
IUPAC: diethyl (2S,3S)-2,3-dihydroxybutanedioate
現地名: D-(-)-酒石酸ジエチル
英語名: (2S,3S)(-)-Dihydroxybutane-1,4-dioic acid diethyl ester
分子式: C8H14O6
分子量: 206.19

名称と別名

(-)-diethyl tartrateDiethyl (S-(R*,R*))-tartrateEINECS 237-458-8Diethyl [S-(R*,R*)]-tartrateRefChem:587040237-458-813811-71-7(2S,3S)-Diethyl 2,3-dihydroxysuccinateDiethyl D-(-)-Tartrate(-)-Diethyl D-tartratediethyl D-tartratediethyl (2S,3S)-2,3-dihydroxybutanedioate

名称をさらに表示

D-(-)-酒石酸ジエチルdextro-酒石酸ジエチル(2S,3S)-2,3-ジヒドロキシこはく酸ジエチルD-酒石酸ジエチル2,3-ジヒドロキシこはく酸ジエチル(-)-D-酒石酸ジエチル酒石酸ジエチル(2S,3S)-2,3-ジヒドロキシブタン二酸ジエチルD(-)-酒石酸ジエチルD(-)‐酒石酸ジエチル(−)-D-酒石酸ジエチル1,4-ジエチル (2S,3S)-2,3-ジヒドロキシブタンジオアートDETD-DETD-tartrateETHYL TARTRATED(-)diethyl tartarate(2R,3R)-diethyl 2,3-dihydroxysuccinate(2S,3S)(-)-Dihydroxybutane-1,4-dioic acid diethyl

D-(-)-Tartaric acid diethyl esterMFCD00064451diethyl (D)-tartrate(-)-DIETHYL-D-TARTRATEdiethyl (s,s)-tartrate(S,S)-diethyl tartratediethyl (-)-d-tartrateSCHEMBL112149

データベース識別子

CAS: 13811-71-7、57968-71-5
PubChem CID: 117410
UNII: 3HB9XL6BGJ
EC Number: 237-458-8
Nikkaji: J43.450G

物性

構造計算による物性

XLogP: -0.3
極性表面積: 93.1 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 7
重原子数: 14
形式電荷: 0
複雑度: 180

実験および物理化学的性質

Collision Cross Section153.6 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6058689]

物理化学的性質

融点: 17 °C · 17 °C
沸点: 162 °C/19 · 162 °C/19 mmHg (lit.)
比旋光度: -9 · -9 º (neat)
比重(密度): 1.205 g/mL · 1.205 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.446(lit.)
闪点: 200 °F · 200 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: クロロホルム（微量）、水（微量）
外見: 粘性液体
酸解離定数(Pka): 11.61 · 11.61±0.20(Predicted)
色: 無色透明
比重: 1.21 · 1.21
水溶解度: 不溶性
Merck: 14 · 14,3855
BRN: 1727143 · 1727143
InChI: 1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKey: YSAVZVORKRDODB-WDSKDSINSA-N
SMILES: CCOC(=O)[C@@H](O)[C@H](O)C(=O)OCC
CAS データベース: 13811 · 13811-71-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · Butanedioic acid, 2,3-dihydroxy-, diethyl ester, [S-(R*,R*)]-(13811-71-7)

化学的性質

化学的特性Colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 95.8% (46 of 48) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 46 of 48 companies (only 4.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 46 of 48 reports by companies.；There are 2 notifications provided by 2 of 48 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

Regulatory InformationStatus: Active Update: 29-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17261

Hazard Classes and CategoriesNot Classified

法規制情報

Regulatory InformationStatus: Active Update: 29-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17261

安全データ

wgk: 3
hs_code: 29181300
risk_code: 36/37/38
化審法: (2)-1458
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-36-26
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用Diethyl D(-)-tartrate is mainly used in chiral pharmaceuticals, chiral intermediates and chiral catalysts. It can be used with titanium in enolic asymmetric epoxidization. The compound d-alpha-tocopherol is the principal compound present in natural vitamin E sources. At present, d-alpha-tocopherol and other tocopherol derivatives are used in pharmaceuticals, foods and animal feeds. It is used as a food additive.

調製方法 · 1 件

純化方法Distil the esters under high vacuum and store them under vacuum or in an inert atmosphere in a desiccator in round bottomed flasks equiped with a vacuum stopcock. They have also been distilled by Kügelrohr distillation and/or by 'wiped-film' molecular distillation. They are slightly soluble in H2O but miscible with EtOH and Et2O. [Gao et al. J Am Chem Soc 109 5770 (5771) 1987, IR: Pristera Anal Chem 25 844 1953, Beilstein 3 III 1025 for D-(-), 3 IV 1232 for L(+).]

上流・下流製品情報

上流原料

DL-酒石酸エタノール rac-(2R*,3R*)-2,3-ジヒドロキシブタン二酸ジエチル D-(-)-酒石酸塩酸

下流製品

(2R,3R)-(-)-1,4-ビス(ジフェニルホスフィノ)-2,3-O-イソプロピリデン-2,3-ブタンジオール (R)-(-)-2,2-ジメチル-1,3-ジオキソラン-4-メタノール

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

成都丽凯手性技术有限公司028-85247892 · [email protected]

D-(-)-酒石酸ジエチル

基本情報