2-Methyl-2-pentenoic acid

HCID 5365909CAS 16957-70-3
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC/C=C(\C)C(=O)O
InChIKey
JJYWRQLLQAKNAD-SNAWJCMRSA-N
분자식
C6H10O2
평균 분자량
114.14 g/mol
단동위원소 질량
114.06807956

개요

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

이름 및 식별자

우선 이름
2-Methyl-2-pentenoic acid
IUPAC
(E)-2-methylpent-2-enoic acid

이름 및 동의어

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
이름 더 보기
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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.4
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
8

실험 및 물리화학적 성질

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 · 2건

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

soluble (in ethanol)

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 6건

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%)

화학 및 산업

용도 및 제조

U.S. Production2023: 349 lb
Consumer UsesFragrance
Household Products · 2건

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 · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

2-Pentenoic acid, 2-methyl-: ACTIVE

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

관련 반응

6건
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