Benzylisovalerat

Benzyl isovalerate

HCID 7651CAS 103-38-8
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Grundinformationen

Standard-SMILES
CC(C)CC(=O)OCc1ccccc1
InChIKey
HVJKZICIMIWFCP-UHFFFAOYSA-N
Summenformel
C12H16O2
Durchschnittliche Molmasse
192,25 g/mol
Monoisotopische Masse
192,11502975

Überblick

Benzyl 3-methylbutanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.

Namen und Bezeichner

Bevorzugter Name
Benzyl isovalerate
IUPAC
benzyl 3-methylbutanoate
Lokaler Name
Benzylisovalerat
Englischer Name
Benzyl isovalerate
Summenformel
C12H16O2
Molmasse
192.25

Namen und Synonyme

Benzyl isovalerateBenzyl 3-methylbutanoate103-38-8Butanoic acid, 3-methyl-, phenylmethyl esterBenzyl isopentanoateBenzyl isovalerianateBenzyl 3-methylbutyrateISOVALERIC ACID, BENZYL ESTERBenzyl 3-methyl butyratePhenylmethyl 3-methylbutanoateIsopropyl acetic acid, benzyl esterIsopentanoic acid, phenylmethyl ester
Weitere Namen anzeigen
FEMA 2151FEMA 2152BenzylisovaleratBENZYLISOVALERIANATBENZYL-3-METHYL BUTANOATEisovalericacid,benzylester
NSC 46124FEMA No. 2152Phenylmethyl isovalerateButanoic acid, 3-methyl-, phenylethyl esterIsovaleric acid-benzyl ester87UKH01DMABRN 2503435DTXSID1047603

Datenbank-Bezeichner

CAS
103-38-8
PubChem CID
7651
DTXSID
DTXSID1047603
ChEMBL
CHEMBL3184059
ChEBI
CHEBI:179904
UNII
87UKH01DMA
EC Number
203-106-7
Nikkaji
J36.795H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,3
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
5
Schwere Atome
14

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (Benzyl isovalerate) -> IFRA transparency List
LogP · 2 Einträge

3.26

3.26

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Boiling Point116.00 °C. @ 9.00 mm Hg

Physikochemische Eigenschaften

Siedepunkt
116 °C9 · 116 °C9 mm Hg(lit.)
Dichte
0.988 g/mL · 0.988 g/mL at 25 °C(lit.)
Dampfdruck
4.74 Pa · 4.74Pa at 25℃
FEMA
2152 · 2152 | BENZYL ISOVALERATE
Brechungsindex
20 · n20/D 1.488(lit.)
Flammpunkt
230 °F · >230 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 99.5% (1603 of 1611) of all reports.

Not Classified

Aggregated GHS information provided per 1611 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Butanoic acid, 3-methyl-, phenylmethyl ester

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

REACH registered substance: Benzyl isovalerate (EC: 203-106-7)

Butanoic acid, 3-methyl-, phenylmethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, phenylmethyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk
2
tsca
TSCA listed
hs_code
29156000
RTECS-Nr.
NY1415000
risk_code
36/38
Toxizität
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg(Moreno, 1974).

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationButanoic acid, 3-methyl-, phenylmethyl ester: ACTIVE
Anwendungen · 2 Einträge

OccurrenceReported found in cherimoya (Anonna cherimoli Mill.), sapodilla fruit and lambs’ lettuce (Valerianella locusta).

VerwendenSometimes used in perfume formulations for Oriental fragrance types - it blends well with Opopanax - in Rose bases, Fougercs, and in novelty-type fragrances (Tobaccoeffect, etc.). It is somewhat fresher-floral than the n-valerate. Used in flavour compositions for imitation Apple, Apricot, Banana, Cherry, Cheese, Pineapple, Raspberry, Walnut, etc. It is also suggested for use in Tobacco flavours. Concentrations are usually about 50 ppm in the finished product but may be as high as 200 ppm in chewing gum.

Darstellung

synthetischeMay be prepared by esterification of isovaleric acid with benzyl alcohol.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

上海利卡斯实业有限公司19821976800 · [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]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

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