4-Pentensäure
4-Pentenoic acid
Grundinformationen
- CAS
591-80-0- Standard-SMILES
C=CCCC(=O)O- InChIKey
HVAMZGADVCBITI-UHFFFAOYSA-N- Summenformel
- C5H8O2
- Durchschnittliche Molmasse
- 100,12 g/mol
- Monoisotopische Masse
- 100,05242949
Überblick
Pent-4-enoic acid is a pentenoic acid having the double bond at position 4. It is a conjugate acid of a pent-4-enoate.
Namen und Bezeichner
- Bevorzugter Name
- 4-Pentenoic acid
- IUPAC
- pent-4-enoic acid
- Lokaler Name
- 4-Pentensäure
- Englischer Name
- Allylacetic acid
- Summenformel
- C5H8O2
- Molmasse
- 100.12
Namen und Synonyme
4-PENTENOIC ACIDPent-4-enoic acid591-80-0Allylacetic acidAllyl acetic acidFEMA No. 2843DTXSID0044448D4S77Y29FBCHEBI:35936NSC-9000NSC-20944DTXCID8024448
Weitere Namen anzeigen
4-PENTYNOIC ACIDFEMA 2843PROPARGYLACETIC ACID4-PentensαurePENT-4-ENOATEAUYLACETICACIDAnulacetic acid
RefChem:526248209-732-73-Vinylpropionic acid4 PAMFCD00004408Allylessigsaeure4-Pentensaeure4-pentenic acid
Datenbank-Bezeichner
- CAS
591-80-0- PubChem CID
- 61138
- DTXSID
DTXSID0044448- ChEMBL
CHEMBL3185583- ChEBI
CHEBI:35936- UNII
- D4S77Y29FB
- EC Number
- 209-732-7
- Nikkaji
- J53.731D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 76,1
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.970-0.990 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; soluble in alcohol and ether
(in ethanol)
Boiling Point188-189 °C
Melting Point-22.5 °C
Refractive Index1.425-1.431
Physical Description
Liquid
colourless liquid with a cheese-like odour
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1551 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 4-Pentenoic acid
4-Pentenoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- F
- 8-10-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29161980
- RTECS-Nr.
- SC4751000
- risk_code
- 34-22
- Toxizität
- LD50 oral in rat: 470mg/kg
- hazard_code
- C,T
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information4-Pentenoic acid: ACTIVE
Anwendungen
VerwendenSulfonation yields the corresponding γ-lactone.1
Darstellung
synthetischeBy decarboxylation via heating allylmalonic acid; from the corresponding ethyl ester prepared by boiling ethyl 4-chloron- valerate in quinoline.
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