2-Methyl-2-pentenoic acid

HCID 5365909CAS 16957-70-3

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Grundinformationen

Standard-SMILES: CC/C=C(\C)C(=O)O
InChIKey: JJYWRQLLQAKNAD-SNAWJCMRSA-N
Summenformel: C6H10O2
Durchschnittliche Molmasse: 114,14 g/mol
Monoisotopische Masse: 114,06807956

Überblick

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

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-2-pentenoic acid
IUPAC: (E)-2-methylpent-2-enoic acid

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 114

Experimentelle und physikochemische Eigenschaften

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 Einträge

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

soluble (in ethanol)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 6 Einträge

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%)