2,3-Butanedithiol (HCID 548353)

概要

2,3-Butanedithiol is an alkanethiol.

名称と識別子

優先名称: 2,3-Butanedithiol
IUPAC: butane-2,3-dithiol
現地名: 2,3-ブタンジチオール
英語名: 2,3-Butanedithiol
分子式: C4H10S2
分子量: 122.25

名称と別名

2,3-Butanedithiol2,3-Dimercaptobutanebutane-2,3-dithiolFEMA No. 3477DTXSID5047089UNII-69G298U39KEINECS 224-870-869G298U39KDTXCID3027089TWWSEEHCVDRRRI-UHFFFAOYSA-2,3-BUTANEDITHIOL [FHFI]2,3-BUTANEDITHIOL [USP-RS]

名称をさらに表示

2,3-ブタンジチオール2,3-ブタンビスチオール1,2-ジメチル-1,2-エタンジチオール2,3-ジメルカプトブタンブタン-2,3-ビスチオールブタン-2,3-ジチオールButanedithiolUNII:69G298U39K2,3-Butandithiol2,3-ButanedithioButan-2,3-dithiol2,3-Butanebisthiol

2,3-BUTANEDITHIOL (USP-RS)RefChem:81511(+-)-2,3-BUTANEDITHIOL2,3-BUTANEDITHIOL, (+-)-InChI=1/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3TWWSEEHCVDRRRI-UHFFFAOYSA-N4532-64-3FEMA 3477

データベース識別子

CAS: 4532-64-3
PubChem CID: 548353
DTXSID: DTXSID5047089
ChEMBL: CHEMBL3187041
ChEBI: CHEBI:179053
UNII: 69G298U39K
EC Number: 224-870-8
Nikkaji: J236.279A

物性

構造計算による物性

XLogP: 1.7
極性表面積: 2 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 30.5

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.997 (20 °C)

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

insoluble in water; miscble in fat

(in ethanol)

Boiling Point · 2 件

86.00 to 87.00 °C. @ 50.00 mm Hg

69-70 °C (28 mm Hg)

物理化学的性質

融点: -53.9 °C · -53.9°C (estimate)
沸点: 86 · 86-87 °C/50 mmHg (lit.)
比重(密度): 0.995 g/mL · 0.995 g/mL at 25 °C (lit.)
蒸気密度: 1 · >1 (vs air)
FEMA: 3477 · 3477 | 2,3-BUTANEDITHIOL
屈折率: 20 · n20/D 1.5194(lit.)
闪点: 126 °F · 126 °F
酸解離定数(Pka): 9.93 · 9.93±0.10(Predicted)
外見: 液体（推定）
比重: 0.995 · 0.995
色: Colorless to Light yellow to Light orange
臭い (Odor): 0.1 %。肉々しい · プロピレングリコール中0.10%。肉々しい
においのタイプ: 硫黄の
由来生物: synthetic
JECFA Number: 539 · 539
主な用途: フレーバーそして香料
InChI: 1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3
InChIKey: TWWSEEHCVDRRRI-UHFFFAOYSA-N
SMILES: CC(S)C(C)S
LogP: 2.004 · 2.004 (est)
CAS データベース: 4532 · 4532-64-3(CAS DataBase Reference)
EPAの化学物質情報: 2 · 2,3-Butanedithiol (4532-64-3)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1416 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2,3-Butanedithiol

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

2,3-Butanedithiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3336 3/PG 3
hs_code: 29309090
risk_code: 10-22-36/37/38
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 16-26
hazard_class: 3.2
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2,3-Butanedithiol: ACTIVE

応用分野 · 2 件

用途有機合成原料。

説明2,3-Butanedithiol is an organic compound that falls into the category of alkylthiols, which are characterized by a thiol functional group attached to an alkyl chain. This colorless liquid has a distinctive broth-like aroma. Known for its beefy and meaty flavor, 2,3-Butanedithiol is commonly utilized as a synthetic flavoring agent in the food industry.