(E)-Pent-2-en-1-sure

trans-2-Pentenoic acid

HCID 638122
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Grundinformationen

CAS
13991-37-2
Standard-SMILES
CC/C=C/C(=O)O
InChIKey
YIYBQIKDCADOSF-ONEGZZNKSA-N
Summenformel
C5H8O2
Durchschnittliche Molmasse
100,12 g/mol
Monoisotopische Masse
100,0524295

Überblick

Pent-2-enoic acid is a pentenoic acid having the double bond at position 2. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pent-2-enoate.

Namen und Bezeichner

Bevorzugter Name
trans-2-Pentenoic acid
IUPAC
(E)-pent-2-enoic acid
Lokaler Name
(E)-Pent-2-en-1-sure
Englischer Name
trans-2-Pentenoic acid
Summenformel
C5H8O2
Molmasse
100.12

Namen und Synonyme

trans-2-Pentenoic acid13991-37-2(E)-pent-2-enoic acid(2E)-pent-2-enoic acid2-pentenoic acid, (2E)-(2E)-2-Pentenoic acid(E)-2-pentenoic acidPentenoic acidMFCD00002704(E)-Pent-2-en-1-oic acidbeta-ethyl acrylic acidC2H5CH=CHCOOH
Weitere Namen anzeigen
2-PENTENOIC ACIDPENT-2-ENOIC ACIDFEMA 4193(E)-2-pentenoateT2 PENTENOIC ACIDRARECHEM AL BK 01592-Pentenoicacid,(E)-rans-pent-2-enoicaci
2-Pentenoic acid, (E)-alpha-pentenoic acidbeta-Aethylacrylsaeurealpha.beta-Pentensaeurebeta-Aethyl-acrylsaeure(E)-2-pentenic acidtrans-pent-2-enoic acid1RG66883CF

Datenbank-Bezeichner

CAS
13991-37-2、27516-53-6、626-98-2
PubChem CID
638122
DTXSID
DTXSID30893700
ChEMBL
CHEMBL115668
ChEBI
CHEBI:35939
UNII
1RG66883CF
EC Number
237-791-9
Nikkaji
J49.966H、J97.997J

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
7

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
SpringerMaterials PropertiesBoiling point
Density0.984-0.991
Flavoring AgentsEU Flavoring substances
Solubility · 3 Einträge

62.9 mg/mL at 20 °C

Slightly soluble in water; soluble in non-polar solvents

Soluble (in ethanol)

Boiling Point197-199 °C

Physikochemische Eigenschaften

Schmelzpunkt
9 · 9-11 °C(lit.)
Siedepunkt
106 °C20 · 106 °C20 mm Hg(lit.)
Dichte
0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
Brechungsindex
20 · n20/D 1.452(lit.)
FEMA
4193 · 4193 | 2-PENTENOIC ACID
Flammpunkt
102 °C · 102 °C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (87.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 2-Pentenoic acid, (E)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

trans-2-Pentenoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (87.2%)

Sicherheitsdaten

wgk
3
ridadr
UN 3265 8/PG 3
hs_code
29161900
RTECS-Nr.
SB2750000
risk_code
22-34
hazard_code
C

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Anwendungen

OccurrenceReported found in banana and beer.

Verwenden2-Pentenoic acid has been used in preparation of new nonsteroidal human androgen receptor (hAR) agonists from an hAR antagonist pharmacophore, 2(1H)-piperidino[3,2-g]quinolinone.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter85 Anbieter

上海康恩博医药科技有限公司17510465506 · [email protected]
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A pent-3-enoic acid in trans- configuration.

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