Ethyl-2-methylpenta-3,4-dienoat

Ethyl 2-methyl-3,4-pentadienoate

HCID 62166

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Grundinformationen

CAS: 60523-21-9
Standard-SMILES: C=C=CC(C)C(=O)OCC
InChIKey: DDZLNKMWFGDTAX-UHFFFAOYSA-N
Summenformel: C8H12O2
Durchschnittliche Molmasse: 140,18 g/mol
Monoisotopische Masse: 140,08372962

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-methyl-3,4-pentadienoate
IUPAC: ethyl 2-methylpenta-3,4-dienoate
Lokaler Name: Ethyl-2-methylpenta-3,4-dienoat
Englischer Name: Ethyl 2-methyl-3,4-pentadienoate
Summenformel: C8H12O2
Molmasse: 140.18

Namen und Synonyme

Ethyl 2-methyl-3,4-pentadienoateEthyl 2-methylpenta-3,4-dienoateberry pentadienoate3,4-Pentadienoic acid, 2-methyl-, ethyl esterFEMA No. 36782-Methyl-3,4-pentadienoic acid, ethyl esterBRN 1926000UNII-ZBL6PWV9J9ZBL6PWV9J9EINECS 262-278-1DTXSID30866813ETHYL 2-METHYL-3,4-PENTADIENOATE [FHFI]

Weitere Namen anzeigen

FEMA 3678 USP/EP/BP4-pentadienoicacid,2-methyl-ethylester2-Methyl-3,4-pentadienoicacidethylester

RefChem:138618DTXCID80815053(+-)-ETHYL 2-METHYL-3,4-PENTADIENOATE60523-21-9FEMA 3678SCHEMBL1532567CHEBI:195726LMFA07010858

Datenbank-Bezeichner

CAS: 60523-21-9
PubChem CID: 62166
DTXSID: DTXSID30866813
ChEBI: CHEBI:195726
UNII: ZBL6PWV9J9
EC Number: 262-278-1
Nikkaji: J65.564C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 10
Formalladung: 0
Komplexität: 155

Experimentelle und physikochemische Eigenschaften

Density0.922-0.928

Solubility(in ethanol)

Boiling Point160 °C

Refractive Index1.446-1.452

Physikochemische Eigenschaften

Siedepunkt: 172.6 · 172.6±10.0 °C(Predicted)
Dichte: 0.886 · 0.886±0.06 g/cm3(Predicted)
Dampfdruck: 0.9 mm · 0.9 mm Hg at 20 (EPI Suite)
FEMA: 3678 · 3678 | ETHYL 2-METHYL-3,4-PENTADIENOATE
Flammpunkt: 50 ℃ · 50℃
Geruch (Odor): 100 % · at 100.00 %. fruity tropical tutti frutti rummy green strawberry earthy berry
Geruchsart: fruity
Wasserlöslichkeit: 599.2 mg/L · 599.2 mg/L (EPI Suite)
JECFA Number: 353 · 353
InChI: InChI=1S/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
InChIKey: DDZLNKMWFGDTAX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C)C=C=C
LogP: 2.02 · 2.02
EPA chemische Informationen: 3 · 3,4-Pentadienoic acid, 2-methyl-, ethyl ester (60523-21-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 226 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 3,4-Pentadienoic acid, 2-methyl-, ethyl ester

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

Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25235

3,4-Pentadienoic acid, 2-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (99.6%)

Regulatorische Informationen

Regulatory Information · 4 Einträge

Chemical: 3,4-Pentadienoic acid, 2-methyl-, ethyl ester

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

Status: Active Update: 17-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25235

3,4-Pentadienoic acid, 2-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

tsca: TSCA listed

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular；Membrane

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information3,4-Pentadienoic acid, 2-methyl-, ethyl ester: ACTIVE

Anwendungen · 1 Eintrag

BeschreibungEthyl 2-methyl-3,4-pentadienoate (3,4-Pentadienoic acid, 2-methyl-, ethyl ester) is a relatively safe fragrance ingredient. Based on available data, it has no genotoxic, mutagenic, or photoirritation/photosensitization concerns. Its risk quotient (VoU) is < 1 based on its current use (VoU) in Europe and North America (i.e., predicted environmental concentration/predicted no-effect concentration [PEC/PNEC])[1].