Methyl 3-mercaptopropionate (HCID 18050)

概要

structure in first source

名称と識別子

優先名称: Methyl 3-mercaptopropionate
IUPAC: methyl 3-sulfanylpropanoate
現地名: 3-メルカプトプロピオン酸メチル
英語名: Methyl 3-mercaptopropionate
分子式: C4H8O2S
分子量: 120.17

名称と別名

METHYL 3-MERCAPTOPROPIONATE2935-90-23-Mercaptopropionic acid methyl esterPropanoic acid, 3-mercapto-, methyl estermethyl-3-mercaptopropionateMethyl mercaptopropionatePropionic acid, 3-mercapto-, methyl esterDTXSID6027509V920F0BCRZMethyl beta-mercaptopropionateNSC-137814DTXCID307509

名称をさらに表示

3-メルカプトプロピオン酸メチル3-メルカプトプロピオン酸メチルエステル3-メルカプトプロピオン酸メチル３メルカプトプロピオン酸メチル3‐メルカプトプロピオン酸メチルMercaptomethylMethyl 3-thiopropanoateMethyl 3-mercaptoproZavegepant Impurity 61Methyl 3-MercaptopropionMethyl 3-mercaptopropiote

RefChem:815540220-912-4methyl 3-mercaptopropanoateMethyl 3-sulfanylpropanoateMFCD00004895Methyl .beta.-mercaptopropionate3-mercapto-propionic acid methyl esterHSDB 5905

データベース識別子

CAS: 2935-90-2
PubChem CID: 18050
DTXSID: DTXSID6027509
ChEMBL: CHEMBL3188420
UNII: V920F0BCRZ
EC Number: 220-912-4
Nikkaji: J34.910K

物性

構造計算による物性

XLogP: 0.3
極性表面積: 27.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 62.7

実験および物理化学的性質

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials PropertiesOptical coefficient

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physical Description · 2 件

Liquid

Colorless liquid with a stench; [Alfa Aesar MSDS]

物理化学的性質

融点: 38 °C · 38 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
沸点: 54 · 54-55 °C/14 mmHg (lit.)
比重(密度): 1.085 g/mL · 1.085 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.464(lit.)
闪点: 140 °F · 140 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Chloroform, Ethyl Acetate
酸解離定数(Pka): 9.17 · 9.17±0.25(Predicted)
外見: 液体
色: 無色透明
水溶解度: 水に溶ける。
BRN: 1742952 · 1742952
InChI: 1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3
InChIKey: LDTLDBDUBGAEDT-UHFFFAOYSA-N
SMILES: COC(=O)CCS
LogP: 0.87 · 0.870 (est)
CAS データベース: 2935 · 2935-90-2(CAS DataBase Reference)
NISTの化学物質情報: 3 · Propanoic acid, 3-mercapto-, methyl ester(2935-90-2)
EPAの化学物質情報: 3 · Propanoic acid, 3-mercapto-, methyl ester (2935-90-2)

化学的性質

化学的特性CLEAR COLORLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 5.3% (5 of 94) of reports.

Danger

H226 (47.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P320, P321, P330, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 94 reports by companies from 11 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: Propanoic acid, 3-mercapto-, methyl ester

Propanoic acid, 3-mercapto-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-mercapto-, methyl ester 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: 13-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/12448

Methyl-3-mercaptopropionate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryCauses tremor, convulsions, and dyspnea in inhalation lethal-concentration studies of rats; [RTECS] Toxic by inhalation and ingestion; A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (47.9%)

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Non-Human Toxicity ExcerptsMETHYL 3-MERCAPTOPROPIONATE WAS A WEAK, COMPETITIVE INHIBITOR OF GLYOXALASE I (EC 4.4.1.5), BUT HAD NO SIGNIFICANT ACTIVITY AGAINST L1210 LYMPHOID LEUKEMIA IN MICE.

Toxicity DataLC50 (rat) = 1,720 mg/m3/4h

安全データ

F: 13
wgk: 3
tsca: TSCA listed
rtecs: UA2465980
ridadr: UN 1993 3/PG 3
hs_code: 29309090
risk_code: 22-23-36/37/38
化審法: (2)-3062
消防法: 危-4-2-III
hazard_code: T,Xi
safety_code: 45-37/39-26
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralAcute Tox. 4 DermalAquatic Acute 1Aquatic Chronic 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
有毒物質データの: 2935-90-2(Hazardous Substances Data)

化学と産業

用途と製造

U.S. Production2023: 1,000,000 - <8,500,000 lb

Industry UsesSoil amendments (fertilizers)

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Propanoic acid, 3-mercapto-, methyl ester: ACTIVE

応用分野 · 2 件

説明Methyl 3-mercaptopropionate is a thiol compound that can be used as a photochemical functionalisation reagent. For example, it enables photochemical functionalisation of 1,4-polymyrcene compounds via the reversibility of thiol-alkene reactions. It is also frequently employed as a spectroscopic probe molecule in molecular dynamics studies.

使用Methyl 3-Mercaptopropionate is used in the synthesis of thioisoindolinones.