trans-2-Octenoic acid

HCID 5282714CAS 1470-50-4

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Grundinformationen

Standard-SMILES: CCCCC/C=C/C(=O)O
InChIKey: CWMPPVPFLSZGCY-VOTSOKGWSA-N
Summenformel: C8H14O2
Durchschnittliche Molmasse: 142,2 g/mol
Monoisotopische Masse: 142,09937969

Überblick

(2E)-oct-2-enoic acid is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a monounsaturated fatty acid, an olefinic fatty acid, a straight-chain fatty acid and a medium-chain fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.

Namen und Bezeichner

Bevorzugter Name: trans-2-Octenoic acid
IUPAC: (E)-oct-2-enoic acid

Namen und Synonyme

trans-2-Octenoic acid1871-67-6(E)-2-Octenoic acid2-Octenoic acid, (2E)-(2E)-2-Octenoic acid(2E)-oct-2-enoic acidtrans-alpha-octenoic acidtrans-2-Octenoate(E)-2-OctenoateOct-2-enoic acid (E)UNII-C0057TJ59EFEMA NO. 3957

Weitere Namen anzeigen

C0057TJ59EC8:1n-6EINECS 217-491-42-Octenoic acid, trans-(E)-Oct-2-enoateCHEBI:86544DTXSID50904721(E)-2-OCTENOIC ACID [FHFI]

Datenbank-Bezeichner

CAS: 1470-50-4、1871-67-6
PubChem CID: 5282714
DTXSID: DTXSID50904721
ChEMBL: CHEMBL4277871
ChEBI: CHEBI:86544
UNII: C0057TJ59E
EC Number: 217-491-4
Nikkaji: J98.019F、J98.020J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 10
Formalladung: 0
Komplexität: 116

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

LogP2.9

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.935-0.941

Flavoring AgentsEU Flavoring substances

Solubility · 3 Einträge

slightly

Insoluble in water; soluble in oils

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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.