1,4-Dithiane-2,5-diol (HCID 98330)

概要

1,4-Dithiane-2,5-diol is a member of dithianes.

名称と識別子

優先名称: 1,4-Dithiane-2,5-diol
IUPAC: 1,4-dithiane-2,5-diol
現地名: 2,5-ジヒドロキシ-1,4-ジチアン
英語名: 2,5-Dihydroxy-1,4-dithiane
分子式: C4H8O2S2
分子量: 152.24

名称と別名

1,4-Dithiane-2,5-diol40018-26-62,5-Dihydroxy-1,4-dithianeR4F79F1JB0NSC-106280FEMA NO. 3826DTXSID90865983RefChem:444434DTXCID80814329254-751-6p-Dithiane-2,5-diolMercaptoacetaldehyde dimer

名称をさらに表示

2,5-ジヒドロキシ-1,4-ジチアンメルカプトアセトアルデヒドダイマーメルカプトアセトアルデヒド二量体2,5-ジメチル-1,4-ジチアン1,4-ジチアン-2,5-ジオールメルカプトアセトアルデヒド (ダイマー)1,4‐ジチアン‐2,5‐ジオールP-ジチアン-2,5-ジオール2,3,5,6-テトラヒドロ-1,4-ジチイン-2,5-ジオールDITHIANEDHDTFEMA 38261,4-dithane-2,5-diol1,4-Dithiane-2,5-dioMERCATOACETALDEHYDE DIMERNSC 1062804-dithiane

MFCD000066594-dithiane-2,5-diol[1,4]dithiane-2,5-diol2,5-Dihydroxy-1,4-dithianDithianUNII-R4F79F1JB0EINECS 254-751-6mercapto acetaldehyde

データベース識別子

CAS: 40018-26-6
PubChem CID: 98330
DTXSID: DTXSID90865983
ChEBI: CHEBI:179581
UNII: R4F79F1JB0
EC Number: 254-751-6
Nikkaji: J68.173C

物性

構造計算による物性

XLogP: 0.3
極性表面積: 91.1 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 68.4

実験および物理化学的性質

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

slightly

slightly soluble in water; soluble in alcohol

(in ethanol)

Melting Point130.00 °C. @ 760.00 mm Hg

Physical Descriptionwhite to off-white powder

物理化学的性質

融点: 130 °C · 130 °C (dec.) (lit.)
沸点: 244.73 °C · 244.73°C (rough estimate)
比重(密度): 1.224 · 1.224 (estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.52 · 1.5200 (estimate)
FEMA: 3826 · 3826 | 2,5-DIHYDROXY-1,4-DITHIANE
貯蔵温度: 2 · 2-8°C
溶解性: 2 O: · H2O: 20℃で0.39%
外見: 結晶性粉末
酸解離定数(Pka): 12.04 · 12.04±0.40(Predicted)
色: 白から黄色
PH: 4.9 · 4.9 (3.9g/l, H2O)
臭い (Odor): 0.1 %。硫黄の肉のようなトーストしたパンのスープ、卵、トマト · プロピレングリコール中0.10%。硫黄の肉のようなトーストしたパンのスープ、卵、トマト
においのタイプ: 硫黄の
由来生物: synthetic
水溶解度: 3.9 g/L · 3.9g/L(20℃)
JECFA Number: 550 · 550
BRN: 104402 · 104402
主な用途: フレーバーそして香料
InChI: 1S/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
InChIKey: YUIOPHXTILULQC-UHFFFAOYSA-N
SMILES: OC1CSC(O)CS1
LogP: -0.276 at · -0.276 at 22.8℃ and pH6.3
CAS データベース: 40018 · 40018-26-6(CAS DataBase Reference)

化学的性質

化学的特性2,5-Dihydroxy-1,4-dithiane has a sulfurous, meaty, toasted bread-like odor

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1439 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: 1,4-Dithiane-2,5-diol

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 17-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19050

2,5-Dihydroxy-1,4-dithiane: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

安全データ

F: 1-8-10-13
wgk: 2
ridadr: UN2811
hs_code: 29349990
risk_code: 22-41-43-52/53-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36/37/39-61-37/39-24-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 2 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Skin Sens. 1ASTOT RE 2
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 4 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 2 件

使用1,4-Dithiane-2,5-diol is a hydroxylated dithiane derivative with phytogrowth-inhibitory and antibacterial activities.

一般的な説明1,4-Dithiane-2,5-diol undergoes bifunctional squaramide catalyzed sulfa-Michael/aldol cascade reaction with chalcones to afford trisubstituted tetrahydrothiophenes. It participates in diastereoselective [3+3] cycloaddition with azomethine imines catalyzed by 1,4-diazabicyclo[2.2.2]octane. It is a mercaptoacetaldehyde dimer and an efficient synthon for incorporating a thiol group to in situ generated nitroalkenes.