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Ethyl-3-phenyloxiran-2-carboxylat

Ethyl 3-phenylglycidate

HCID 8469
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Grundinformationen

CAS
121-39-1
Standard-SMILES
CCOC(=O)C1OC1c1ccccc1
InChIKey
GOMAKLPNAAZVCJ-UHFFFAOYSA-N
Summenformel
C11H12O3
Durchschnittliche Molmasse
192,21 g/mol
Monoisotopische Masse
192,07864424

Überblick

Ethyl-3-phenylglycidate appears as clear pale yellow or yellow liquid. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
Ethyl 3-phenylglycidate
IUPAC
ethyl 3-phenyloxirane-2-carboxylate
Lokaler Name
Ethyl-3-phenyloxiran-2-carboxylat
Englischer Name
Ethyl 3-phenylglycidate
Summenformel
C11H12O3
Molmasse
192.21

Namen und Synonyme

Ethyl 3-phenylglycidate121-39-1Ethyl 3-phenyloxirane-2-carboxylateEthyl phenylglycidateETHYL 2,3-EPOXY-3-PHENYLPROPIONATEOxiranecarboxylic acid, 3-phenyl-, ethyl esterGlycidic acid, 3-phenyl-, ethyl esterFEMA No. 2454DTXSID80258863-Phenylglycidic acid, ethyl esterEthyl 3-phenyl-2,3-epoxypropionateEthyl alpha,beta-epoxyhydrocinnamate
Weitere Namen anzeigen
FEMA 2454ethyl3-phenyloxiraneβ-epoxyhydrocinnamatestrawberry glycidate 2ethyl3-phenyloxirane-2-ETHYL PHENYLGLYCIDATE FCCEthyl 3-Phenylglycidate ETHYL A B-EPOXYHYDROCINNAMATE
2VVS520ZWMEthyl alpha,beta-epoxy-alpha-phenylpropionateNSC-8899DTXCID9058862-Oxiranecarboxylic acid, 3-phenyl-, ethyl ester3-EPGethyl-3-phenylglycidateRefChem:138719

Datenbank-Bezeichner

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,7
Polarare Oberfläche (TPSA)
38,8 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
4
Schwere Atome
14
Formalladung
0
Komplexität
209

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Other Aromatic Compounds
pHACID VALUE: NOT MORE THAN 1.0
FragrancesFragrance Ingredient (Ethyl 3-phenylglycidate) -> IFRA transparency List
OdorSTRONG FRUITY ODOR SUGGESTIVE OF STRAWBERRY
TasteSWEET TASTE CORRESPONDING TO FRUITY ODOR
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 3 Einträge

1.122 (NTP, 1992) - Denser than water; will sink

1.120-1.128 @ 25/25 °C

1.120-1.125

Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS TO PALE-YELLOW LIQUID
Solubility · 4 Einträge

Slightly soluble (1-10 mg/ml) (NTP, 1992)

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H317 (99.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1593 reports by companies from 6 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Oxiranecarboxylic acid, 3-phenyl-, ethyl ester

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

REACH registered substance: Ethyl 3-phenyloxirane-2-carboxylate (EC: 204-467-3)

Oxiranecarboxylic acid, 3-phenyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Hazards SummaryA mutagen; [RTECS] No sensitization reactions in 25 human volunteers; [HSDB] May polymerize in contact with catalysts or heat; [CAMEO] Safe when used as a flavoring agent in food; [JECFA] An irritant; [MSDSonline]
FDA RequirementsFDA 121.1164
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsPolymerizable
Reactivity Profile · 1 Eintrag

Epoxides are highly reactive. They polymerize in the presence of catalysts or when heated. These polymerization reactions can be violent. Compounds in this group react with acids, bases, and oxidizing and reducing agents. They react, possibly violently with water in the presence of acid and other catalysts.

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

Uses · 5 Einträge

Used as a flavor ingredient and a fragrance in soaps, detergents, creams, lotions, and perfumes; [HSDB]

AS FRAGRANCE IN SOAPS, DETERGENTS, CREAMS, LOTIONS, PERFUME

IN BERRY & CHERRY FOOD FLAVORINGS

FLAVORING AGENT IN GELATINS, PUDDINGS & BAKED GOODS

FLAVORING AGENT IN CANDY, ICE CREAM & BEVERAGES

U.S. Exports · 2 Einträge

(1979) No Data

(1981) No Data

U.S. Imports · 2 Einträge

(1980) 6.01X10+5 GRAMS (PRINCPL CUSTMS DISTS)

(1981) 1.82X10+3 GRAMS (PRINCPL CUSTMS DISTS)

U.S. Production · 2 Einträge

(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1981) PROBABLY GREATER THAN 4.54X10+5 GRAMS

Methods of Manufacturing · 2 Einträge

BY THE REACTION OF BENZALDEHYDE AND THE ETHYL ESTER OF MONOCHLORACETIC ACID IN THE PRESENCE OF AN ALKALINE CONDENSING AGENT: BEDOUKIAN PZ, PERFUMERY AND FLAVORING SYNTHETICS 2ND EDITION, 297 (1967), ELSEVIER PUBLISHING COMPANY, NEW YORK.

REACTION OF BENZALDEHYDE WITH ETHYL MONOCHLORACETATE IN PRESENCE OF AN ALKALINE CONDENSING AGENT; REACTION OF THE SILVER SALT OF PHENYL GLYCIDIC ACID WITH ETHYL IODIDE

Household ProductsInformation on 3 consumer products that contain Ethyl 3-Phenylglycidate in the following categories is provided:
Use Classification · 3 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Zugehörige Reaktionen

8
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 134881
HRID 134881als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 1099013
HRID 1099013als Eduktuspto-grants-2012_03
Reaktionsgleichung von HRID 1546825
HRID 1546825als EduktTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
Reaktionsgleichung von HRID 1572713
HRID 1572713als EduktTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
Reaktionsgleichung von HRID 1593281
HRID 1593281als Eduktuspto-grants-2007_11
Reaktionsgleichung von HRID 1593294
HRID 1593294als Eduktuspto-grants-2007_11
Reaktionsgleichung von HRID 2267616
HRID 2267616als Eduktuspto-grants-2010_12
Reaktionsgleichung von HRID 2267631
HRID 2267631als Eduktuspto-grants-2010_12

Notizen zur Verbindung

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Neue NotizNeue ReaktionAnfrage stellen
CAS
121-39-1、54276-44-7
PubChem CID
8469
DTXSID
DTXSID8025886
ChEMBL
CHEMBL1369819
ChEBI
CHEBI:173922
UNII
2VVS520ZWM
EC Number
204-467-3
Nikkaji
J122.448D

1:6 IN 70% ALCOHOL; 1:1 IN 80% ALCOHOL

Insoluble in water; Soluble in ether, oils

Soluble (in ethanol)

Flash Point · 2 Einträge

greater than 200 °F (NTP, 1992)

100 °C

Boiling Point · 2 Einträge

509 to 518 °F at 760 mmHg (NTP, 1992)

96 °C (0.5 mm Hg)

Physikochemische Eigenschaften

Schmelzpunkt
17 · 17-18 °C
Siedepunkt
96 °C/0.5 · 96 °C/0.5 mmHg (lit.)
Dichte
1.102 g/mL · 1.102 g/mL at 25 °C (lit.)
Dampfdruck
0.12 Pa · 0.12Pa at 24℃
FEMA
2454 · 2454 | ETHYL 3-PHENYLGLYCIDATE
Brechungsindex
20 · n20/D 1.518(lit.)
Flammpunkt
230 °F · >230 °F
storage temp.
2 · 2-8°C
Löslichkeit
Insoluble in water
Aggregatzustand
Liquid
Farbe
Clear colorless to yellow
Geruch (Odor)
100 % · at 100.00 %. sweet strawberry berry floral tropical
Geruchsart
fruity
Biologische Quelle
synthetic
Wasserlöslichkeit
748.4 mg/L · 748.4mg/L at 24℃
JECFA Number
1576 · 1576
Stabilität
Stable. Combustible. Incompatible with strong oxidizing agents.
Major Application
flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen
PERFUMING
InChI
1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
InChIKey
GOMAKLPNAAZVCJ-UHFFFAOYSA-N
SMILES
CCOC(=O)C1OC1c2ccccc2
LogP
2.4 at · 2.4 at 20℃
CAS Datenbank
121 · 121-39-1(CAS DataBase Reference)
EPA chemische Informationen
3 · Ethyl 3-phenylglycidate (121-39-1)
Air and Water ReactionsSlightly water soluble.
Hazard Classes and CategoriesSkin Sens. 1B (99.6%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 Eintrag

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

Toxikologische Informationen

Human Toxicity Excerpts · 1 Eintrag

TESTED AT 4% IN PETROLATUM, IT PRODUCED NO IRRITATION AFTER A 48-HOUR CLOSED-PATCH TEST IN 25 HUMAN SUBJECTS. A MAXIMIZATION TEST WAS CARRIED OUT ON 25 VOLUNTEERS. THE MATERIAL WAS TESTED AT A CONCENTRATION OF 4% IN PETROLATUM AND PRODUCED NO SENSITIZATION REACTIONS.

Non-Human Toxicity ExcerptsETHYL PHENYLGLYCIDATE APPLIED FULL STRENGTH TO INTACT OR ABRADED RABBIT SKIN UNDER OCCLUSION WAS NOT IRRITATING.

Regulatorische Informationen

FDA RequirementsFDA 121.1164

Sicherheitsdaten

wgk
2
tsca
TSCA listed
hs_code
29189990
RTECS-Nr.
MB4970000
risk_code
36/37/38
Toxizität
The acute oral LD50 value in rats was reported as 2.3 ml/kg (2.0-2.6 ml/ kg) (Shelanski, 1973b). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Shelanski, 1973a).
hazard_code
Xi
safety_code
23-24/25
Speicherklasse
10 - Combustible liquids
Giftige Stoffe Daten
121-39-1(Hazardous Substances Data)
General Manufacturing Information · 6 Einträge

2-Oxiranecarboxylic acid, 3-phenyl-, ethyl ester: ACTIVE

ASSAY: 99% MIN (98%).

CONCENTRATION IN FINAL PRODUCT (%): SOAP: USUAL 0.01, MAXIMUM 0.1; DETERGENT: USUAL 0.001, MAXIMUM 0.01; CREAMS, LOTIONS: USUAL 0.01, MAXIMUM 0.05; PERFUME: USUAL 0.15, MAXIMUM 0.4.

REPORTED USES: NON-ALCOHOLIC BEVERAGES 4.6 PPM, ICE CREAMS, ICES, ETC 12 PPM, CANDY 18 PPM, BAKED GOODS 20 PPM, GELATINS AND PUDDINGS 10-70 PPM.

THE COUNCIL OF EUROPE (1970) INCLUDED ETHYL PHENYLGLYCIDATE IN ITS LIST OF TEMPORARILY ADMISSIBLE ARTIFICIAL FLAVORING SUBSTANCES.

FEMA 2454

Anwendungen

OccurrenceApparently has not been reported to occur in nature.

VerwendenEthyl 3-Phenyloxirane-2-carboxylate is used in preparation method of early-strength viscosity-breaking Polycarboxylate water reducer containing three viscosity-breaking group and used as concrete additive.

Darstellung

synthetischeUsually prepared by the reaction of benzaldehyde and the ethyl ester of monochloracetic acid in the presence of an alkaline condensing agent; by reacting the silver salt of phenyl glycidic acid with ethyl iodide.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Natrium-9,10-dihydro-9,10-dioxoanthracen-2-sulfonatEthanolAmeisensäure-ethylesterPropionsureToluolNatriumN,N-DiethylethanaminBenzaldehydEssigsureIodethanEthyl-chloracetat