Grundinformationen
- Standard-SMILES
C=CCCC(=O)O- InChIKey
HVAMZGADVCBITI-UHFFFAOYSA-N- Summenformel
- C5H8O2
- Durchschnittliche Molmasse
- 100,12 g/mol
- Monoisotopische Masse
- 100,0524295
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
Physikochemische Eigenschaften
- Schmelzpunkt
- -22.5 °C · -22.5 °C (lit.)
- Siedepunkt
- 83 · 83-84 °C/12 mmHg (lit.)
- Dichte
- 0.981 g/mL · 0.981 g/mL at 25 °C (lit.)
- Dampfdichte
- 1 · >1 (vs air)
- Brechungsindex
- 20 · n20/D 1.428(lit.)
- FEMA
- 2843 · 2843 | 4-PENTENOIC ACID
- Flammpunkt
- 193 °F · 193 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- soluble in Chloroform, Methanol
- pka
- 1 · pK1:4.677 (25°C)
- Aggregatzustand
- Liquid
- Wichte
- 0.981 · 0.981
- Farbe
- Clear colorless to light yellow
- Geruch (Odor)
- 0.1 % · at 0.10 % in propylene glycol. cheese parmesan romano ricotta
- Geruchsart
- cheesy
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 1.58 % · 1.58%(V)
- Wasserlöslichkeit
- Soluble in alcohol, Slightly soluble in water
- JECFA Number
- 314 · 314
- BRN
- 1633696 · 1633696
- InChI
- 1S/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
- InChIKey
- HVAMZGADVCBITI-UHFFFAOYSA-N
- SMILES
- OC(=O)CCC=C
- LogP
- 0.99 · 0.99
- CAS Datenbank
- 591 · 591-80-0(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Pentenoic acid(591-80-0)
- EPA chemische Informationen
- 4 · 4-Pentenoic acid (591-80-0)
Sicherheit und Regulatorisches
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
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
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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Ergänzende Hinweise
DefinitionChEBI: A pentenoic acid having the double bond at position 4.
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