2-Hexenoic acid, (2E)- (HCID 5282707)

Überblick

(2E)-hexenoic acid is the (E)-stereoisomer of hexenoic acid. It has a role as a metabolite. It is a conjugate acid of a (2E)-hexenoate.

Namen und Bezeichner

Bevorzugter Name: 2-Hexenoic acid, (2E)-
IUPAC: (E)-hex-2-enoic acid
Lokaler Name: trans-Hex-2-ensure
Englischer Name: trans-2-Hexenoic acid
Summenformel: C6H10O2
Molmasse: 114.14

Namen und Synonyme

2-Hexenoic acid, (2E)-(E)-2-Hexenoic acid3-Propylacrylic acid2-Hexenoic acid, (E)-FEMA No. 31692-Hexenoic acid, trans-Propylacrylic acid, beta-UNII-VQ24908VRUVQ24908VRUEINECS 236-528-5AI3-36119HEXENOIC ACID, TRANS 2-

Weitere Namen anzeigen

2-HEXENOIC ACIDFEMA 3169FEMA NUMBER 31692E-6COOH(E)-2-hexenoateT2 HEXENOIC ACID(2E)-hexenoicaci(e)-2-hexenoicaci(2E)-Hexenoic acid

DTXSID60884601RefChem:25905DTXCID90210873236-528-5trans-2-Hexenoic acid13419-69-7(E)-hex-2-enoic acidtrans-Hex-2-enoic acid

Datenbank-Bezeichner

CAS: 1191-04-4、1289-40-3、13419-69-7
PubChem CID: 5282707
DTXSID: DTXSID60884601
ChEMBL: CHEMBL2252747
ChEBI: CHEBI:87721
UNII: VQ24908VRU
EC Number: 236-528-5
Nikkaji: J21.741G、J98.002A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 94,7

Experimentelle und physikochemische Eigenschaften

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

SpringerMaterials PropertiesDensity

FragrancesFragrance Ingredient (trans-2-Hexenoic acid) -> IFRA transparency List

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

Solubilityslightly

Boiling Point217.00 °C. @ 760.00 mm Hg

Physikochemische Eigenschaften

Schmelzpunkt: 33 · 33-35 °C (lit.)
Siedepunkt: 217 °C · 217 °C (lit.)
Dichte: 0.965 g/mL · 0.965 g/mL at 25 °C (lit.)
Dampfdichte: 1 · >1 (vs air)
Brechungsindex: 20 · n20/D 1.438(lit.)
FEMA: 3169 · 3169 | TRANS-2-HEXENOIC ACID
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Wasserlöslichkeit: Insoluble in water
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: powder to lump to clear liquid
pka: 1 · pK1:4.74 (25°C)
Farbe: White or Colorless to Light yellow
Wichte: 0.965 · 0.965
Geruch (Odor): 1 % · at 1.00 % in propylene glycol. powerful fruity sweet warm herbal
Geruchsart: fruity
Biologische Quelle: synthetic
JECFA Number: 1361 · 1361
BRN: 1720443 · 1720443
InChI: 1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4+
InChIKey: NIONDZDPPYHYKY-SNAWJCMRSA-N
SMILES: CCC\C=C\C(O)=O
LogP: 1.87 · 1.87
CAS Datenbank: 13419 · 13419-69-7(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Hexenoic acid, (E)-(13419-69-7)
EPA chemische Informationen: 2 · 2-Hexenoic acid, (2E)- (13419-69-7)

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

Aggregated GHS information provided per 1509 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 2-Hexenoic acid, (E)-

2-Hexenoic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1C (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 2829 8/PG 3
hs_code: 29161900
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-25
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Metabolite PathwaysFatty Acid Biosynthesis

Verwendung und Herstellung

Use Classification · 2 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Hexenoic acid, (2E)-: ACTIVE

Anwendungen

Beschreibungtrans-2-Hexenoic acid has a pleasant fatty characteristic and is long-lasting. This substance may be synthesized by condensation of butyraldehyde with malonic acid.

OccurrenceReported found in Japanese peppermint oil, apple, banana, bilberry, guava, pork fat, white wine, tea, starfruit, loquat and loganberry.