CAS 16957-70-3 2-Methyl-2-pentenoic acid (HCID 5365909)

概要

2-Methyl-2-pentenoic acid is a methyl-branched fatty acid. It is a conjugate acid of a 2-methyl-(2E)-pentenoate(1-).

名称と識別子

優先名称: 2-Methyl-2-pentenoic acid
IUPAC: (E)-2-methylpent-2-enoic acid
現地名: (E)-2-メチル-2-ペンテン酸
英語名: trans-2-Methyl-2-pentenoic acid
分子式: C6H10O2
分子量: 114.14

名称と別名

2-METHYL-2-PENTENOIC ACID16957-70-3trans-2-Methyl-2-pentenoic acid(E)-2-methylpent-2-enoic acid3142-72-1(E)-2-methyl-2-pentenoic acid(2E)-2-methylpent-2-enoic acidFEMA No. 31952-Pentenoic acid, 2-methyl-, (E)-2-Pentenoic acid, 2-methyl-, (2E)-2-Pentenoic acid, 2-methyl-44I99E898B

名称をさらに表示

(E)-2-メチル-2-ペンテン酸trans-2-メチル-3-エチルアクリル酸TRANS-2-メチル-2-ペンテン酸(2E)-2-メチルペンタ-2-エン酸STRAWBERRIFFFEMA 3195FEMA NUMBER 3195(e)-2-pentenoicaciMethyl-2-pentenoicRARECHEM AL BE 0127METHYL-2-PENTENSAEURE, 2-(E) 2-METHYL PENTENOIC ACID(E)-2-Methylpent-2-en-1-sure

MFCD00002655(E)-2-Methylpent-2-en-1-oic acid2-Pentene-2-carboxylicacid(2E)-2-Methyl-2-pentenoic acidStrawberry acidUNII-44I99E898B(2E)-2-Methyl-2-pentenoic Acid; (E)-2-Methyl-2-pentenoic Acid; (2E)-2-Methylpent-2-enoic AcidEINECS 221-552-0

データベース識別子

CAS: 16957-70-3、3142-72-1
PubChem CID: 5365909
DTXSID: DTXSID30884951
ChEMBL: CHEMBL116268
ChEBI: CHEBI:173385
UNII: 44I99E898B
EC Number: 241-026-4
Nikkaji: J150.063E、J208.718I

物性

構造計算による物性

XLogP: 1.4
極性表面積: 37.3 Å²
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: 2
重原子数: 8
形式電荷: 0
複雑度: 114

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

FragrancesFragrance Ingredient (2-Methyl-2-pentenoic acid) -> IFRA transparency List

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

Density0.976-0.982

Flavoring AgentsEU Flavoring substances

Solubility · 2 件

Slightly soluble in water; soluble in chloroform, carbon disulfide, ether

soluble (in ethanol)

物理化学的性質

融点: 26 · 26-28 °C (lit.)
沸点: 123 · 123-125 °C/30 mmHg (lit.)
比重(密度): 0.979 g/mL · 0.979 g/mL at 25 °C
蒸気密度: 1 · >1 (vs air)
蒸気圧: 1.63 Pa · 1.63Pa at 24℃
屈折率: 20 · n20/D 1.46(lit.)
FEMA: 3195 · 3195 | 2-METHYL-2-PENTENOIC ACID
闪点: 226 °F · 226 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Chloroform, Methanol
外見: clear liquid
酸解離定数(Pka): 5 · 5.00±0.19(Predicted)
色: Colorless to Light orange to Yellow
臭い (Odor): 10 %。フルーティ · ジプロピレングリコール中10.00%。フルーティストロベリーウッディ
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: 不溶性
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+
InChIKey: JJYWRQLLQAKNAD-SNAWJCMRSA-N
SMILES: CC\C=C(/C)C(O)=O
LogP: 1.9 at · 1.9 at 25℃
CAS データベース: 16957 · 16957-70-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Pentenoic acid, 2-methyl-, (E)-(16957-70-3)
EPAの化学物質情報: 2 · 2-Pentenoic acid, 2-methyl-, (2E)- (16957-70-3)

化学的性質

化学的特性clear colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 685 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 6 件

Chemical: 2-Pentenoic acid, 2-methyl-

Chemical: 2-Pentenoic acid, 2-methyl-, (E)-

Regulation (EC) No 1831/2003 (amended)

2-Pentenoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pentenoic acid, 2-methyl- 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: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24197

2-Pentenoic acid, 2-methyl-, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Pentenoic acid, 2-methyl-, (E)-: Environment tier I assessment

Hazard Classes and CategoriesSkin Corr. 1C (100%)

安全データ

wgk: 2
tsca: TSCA listed
ridadr: UN 3261 8/PG 3
hs_code: 2916199590
risk_code: 34
化審法: (2)-609
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

U.S. Production2023: 349 lb

Consumer UsesFragrance

Household Products · 2 件

Information on 5 consumer products that contain 2-Methylpent-2-Enoic Acid in the following categories is provided:

Information on 5 consumer products that contain Trans-2-Methylpent-2-Enoic Acid in the following categories is provided:

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

2-Pentenoic acid, 2-methyl-: ACTIVE

2-Pentenoic acid, 2-methyl-, (2E)-: ACTIVE

応用分野 · 2 件

天然物の起源Reported found in strawberry

一般的な説明Adsorption and desorption of trans-2-methyl-2-pentenoic acid in dichloromethane has been investigated by using in situ attenuated total reflection infrared spectroscopy. Asymmetric hydrogenation of trans-2-methyl-2-pentenoic acid in hexane over two well defined E-40692 and E-5220 Engelhard Pd/Al2O3 catalysts modified with cinchonidine has been studied.

調製方法

製造方法By distillation of 2-hydroxy-2-methylvaleric acid (cis-form).

上流・下流製品情報

上流原料

サプライヤー102 社

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

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

武汉绿景丰华生物科技有限公司19972070065 · [email protected]

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Syntechem Co.,Ltd[email protected]

化合物ノート

読み込み中…

(E)-2-メチル-2-ペンテン酸

基本情報

概要