Benzylisobutyrat

Benzyl isobutyrate

HCID 7646
NotizenReaktionen
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
103-28-6
Standard-SMILES
CC(C)C(=O)OCc1ccccc1
InChIKey
UIKJRDSCEYGECG-UHFFFAOYSA-N
Summenformel
C11H14O2
Durchschnittliche Molmasse
178,23 g/mol
Monoisotopische Masse
178,09937969

Überblick

Phenylmethyl 2-methylpropanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.

Namen und Bezeichner

Bevorzugter Name
Benzyl isobutyrate
IUPAC
benzyl 2-methylpropanoate
Lokaler Name
Benzylisobutyrat
Englischer Name
Benzyl isobutyrate
Summenformel
C11H14O2
Molmasse
178.23

Namen und Synonyme

Benzyl isobutyrate103-28-6Benzyl 2-methylpropanoatePhenylmethyl 2-methylpropanoateBenzyl isobutanoatePropanoic acid, 2-methyl-, phenylmethyl esterISOBUTYRIC ACID, BENZYL ESTERBenzyl 2-methylpropionateBenzyl 2-methyl propionateBenzylester kyseliny isomaselneFEMA No. 2141MFCD00048315
Weitere Namen anzeigen
FEMA 2141BenzylisobutyratIsobutyric acid bBenzylIsobutyrate>Benzyl isobutyrate, 98+%Benzyl isobutyrate, ≥97%
DTXSID6047602P98PE45V9MNSC-46112NSC-406201WLN: 1Y1 & VO1RBenzyl isobutyrate (natural)EINECS 203-095-9NSC 406201

Datenbank-Bezeichner

CAS
103-28-6
PubChem CID
7646
DTXSID
DTXSID6047602
ChEMBL
CHEMBL3561355
ChEBI
CHEBI:173823
UNII
P98PE45V9M
EC Number
203-095-9
Nikkaji
J36.998E

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
4
Schwere Atome
13

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (Benzyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.000-1.006
Flavoring AgentsEU Flavoring substances
Solubility · 2 Einträge

insoluble in water and glycerin, soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Physikochemische Eigenschaften

Siedepunkt
238 °C · 238 °C(lit.)
Dichte
1.003 g/mL · 1.003 g/mL at 25 °C(lit.)
Dampfdruck
5.7 Pa · 5.7Pa at 25℃
FEMA
2141 · 2141 | BENZYL ISOBUTYRATE
Brechungsindex
20 · n20/D 1.49(lit.)
Flammpunkt
138 °F · 138 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 96% (1604 of 1670) of all reports.

Not Classified

Aggregated GHS information provided per 1670 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Propanoic acid, 2-methyl-, phenylmethyl ester

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

Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18591

Propanoic acid, 2-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, phenylmethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk
1
tsca
TSCA listed
ridadr
UN 3272 3/PG 3
hs_code
29156000
RTECS-Nr.
NQ4550000
risk_code
10

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPropanoic acid, 2-methyl-, phenylmethyl ester: ACTIVE
Anwendungen · 2 Einträge

OccurrenceReported found in mint, spearmint, beer, cherimoya (Annona cherimolia Mill.) and Passiflora edulis hybrid juice.

VerwendenUseful in fruity-spicy-herbaceous fragrance types, in Gardenia, Jasmin, Rose bases, etc., in trace amounts or in higher concentration if used as a modifier for Benzyl acetate. Occasionally used in flavour compositions, mainly in imitation Banana, Raspberry, Strawberry, and in “Tutti-frutti” flavour. Concentrations are usually about 25 ppm in the finished product.

Darstellung

synthetischeMay be prepared from benzyl alcohol and isobutyric acid, by the action of aluminum ethylate on a mixture of benzyl and butyric aldehydes.

Vor- und nachgelagerte Produkte

Nachgelagerte Produkte

Anbieter100 Anbieter

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]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Zugehörige Reaktionen

2
Reaktionsaufzeichnung erstellen

Notizen zur Verbindung

Wird geladen…