基本情報
- 標準SMILES
CC(=O)S- InChIKey
DUYAAUVXQSMXQP-UHFFFAOYSA-N- 分子式
- C2H4OS
- 平均分子量
- 76.12 g/mol
- 単同位体質量
- 75.99828575
概要
Thioacetic acid appears as a clear,yellow liquid with a strong, unpleasant odor. May be toxic by ingestion, inhalation and skin absorption. Irritating to skin and eyes. Used to make other chemicals.
名称と識別子
- 優先名称
- Thioacetic acid
- IUPAC
- ethanethioic S-acid
- 現地名
- チオ酢酸
- 英語名
- Thioacetic acid
- 分子式
- C2H4OS
- 分子量
- 76.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
507-09-5- PubChem CID
- 10484
- DTXSID
DTXSID5060142- ChEBI
CHEBI:16555- UNII
- PS92MLC0FQ
- EC Number
- 208-063-8
- Nikkaji
- J35.909B
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 18.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 4
- 形式電荷
- 0
- 複雑度
- 33
実験および物理化学的性質
Chemical Classes
Other Classes -> Organic Acids
Flammable agents - 3rd degree
Density
1.063-1.067
1.064 @25 °C
Solubility
Soluble in water, diethyl ether and acetone
Soluble (in ethanol)
Boiling Point
88.00 °C. @ 760.00 mm Hg
88-93 °C
93 °C @760 [mm Hg]
Physical Description
Thioacetic acid appears as a clear,yellow liquid with a strong, unpleasant odor. May be toxic by ingestion, inhalation and skin absorption. Irritating to skin and eyes. Used to make other chemicals.
Liquid
Yellow liquid with a pungent odor; [Merck Index] Colorless or pale yellow liquid; [Alfa Aesar MSDS]
Liquid
Pale yellow liquid; Cooked brown and roasted meat aroma
物理化学的性質
- 融点
- -17 °C · -17 °C
- 沸点
- 97 °C · 97 °C
- 比重(密度)
- 1.065 g/mL · 1.065 g/mL at 25 °C(lit.)
- 蒸気圧
- 1 hPa · 1 hPa (20 °C)
- FEMA
- 4210 · 4210 | THIOACETIC ACID
- 屈折率
- 20 · n20/D 1.465(lit.)
- 闪点
- 52 °F · 52 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 27 g/l · 27g/l(遅分解)
- 外見
- 液体
- 酸解離定数(Pka)
- 3.33 · 3.33(at 25℃)
- 色
- 無色透明~淡黄色
- PH
- 1.8 · 1.8 (100g/l, H2O, 20℃)Hydrolysis
- 臭い (Odor)
- 0.01 %。調理され · プロピレングリコール中0.01%。調理され 焼かれ 肉付きが良く 燃やされて
- においのタイプ
- 肉の風味
- 由来生物
- synthetic
- 水溶解度
- 27 g/L · 27 g/L (15℃) (加水分解)
- Merck
- 14 · 14,9320
- JECFA Number
- 1676 · 1676
- BRN
- 773684 · 773684
- Dielectric constant
- 13 · 13.0(20℃)
- 安定性
- 安定。可燃性。金属、強力な酸化剤と相容れない。
- InChI
- 1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)
- InChIKey
- DUYAAUVXQSMXQP-UHFFFAOYSA-N
- SMILES
- CC(S)=O
- LogP
- 0.14 · 0.14
- CAS データベース
- 507 · 507-09-5(CAS DataBase Reference)
- NISTの化学物質情報
- Ethanethioic acid(507-09-5)
- EPAの化学物質情報
- Ethanethioic acid (507-09-5)
化学的性質
化学的特性colourless fuming liquid with an unpleasant odour
化学性质悪臭のある液体.沸点88~91.5℃
安全と法規制
GHS分類
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P272, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 176 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Ethanethioic acid
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Ethanethioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Ethanethioic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 25-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12473
Ethanethioic acid: HSNO Approval: HSR001051 Approved with controls
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
Hazards Summary
Causes other liver changes, changes in urine composition, and hypoglycemia in 10-week dermal studies of rats; [RTECS] A skin and eye irritant; [CAMEO] Safe when used as a flavoring agent in food; [JECFA] Causes severe skin burns and eye damage; [Sigma-Aldrich MSDS] May cause skin sensitization; May cause chemical pneumonitis; [Alfa Aesar MSDS] Search for (507-09-5[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results; [PubMed]
Reactivity Profile
THIOACETIC ACID is a thio organic acid. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid.
DOT Hazard Classification
Thioacetic acid
UN2436
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable agents - 3rd degree
安全と保護具
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Immediate precautionary measure
Protective Action Criteria (PAC)
1.1 [mg/m3]
12 [mg/m3]
69 [mg/m3]
毒性情報
安全データ
- F
- 13-19
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AJ5600000
- ridadr
- UN 2436
- 毒性
- LD50 orally in Rabbit: 200 - 350 mg/kg
- hs_code
- 29309070
- risk_code
- 11-34-22-43-41
- 化審法
- (2)-691
- 消防法
- 危-4-1-II
- hazard_code
- F,C,Xn
- safety_code
- 9-16-26-36/37/39-45-28-23
- hazard_class
- 3
- packing_group
- II
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 InhalationEye Dam. 1Flam. Liq. 2Skin Sens. 1
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
応用分野
解説チオ酢酸.酢酸のO 1個をSで置換したもの.チオール形とチオン形が考えられるが,赤外吸収ではチオール形のみとみられる.無水酢酸と硫化水素とを少量の水酸化カリウムの存在下に反応させてつくる.融点-17 ℃,沸点87 ℃.d204 1.069.エタノール,エーテルに可溶.
用途希アンモニア水に溶かして硫化水素と同様に金属沈殿試薬として用いる。
使用Thioacetic acid is a reagent for introduction of the thiol group into organic molecules. It is used as flavor & Fragrance Intermediates. It is used to manufacture captopril(antihypertension) and spironolac-tone (diuretic).
一般的な説明A clear,yellow liquid with a strong, unpleasant odor. May be toxic by ingestion, inhalation and skin absorption. Irritating to skin and eyes. Flash point near 50°F. Used to make other chemicals.
調製方法
合成方法水酢酸と硫化水素との反応で得られる
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A thioacetic acid that is acetic acid in which the oxygen atom of the hydroxy group has been replaced by a sulfur atom.
関連反応
関連ノート
読み込み中…