Benzylisovalerat

FEMA 2151 · FEMA 2152 · Butanoic acid, 3-methyl-, phenylmethyl ester · Benzyl isopentanoate · Benzylisovalerat · Benzyl isovalerate · BENZYLISOVALERIANAT · BENZYL 3-METHYLBUTYRATE

https://huagongshe.com/de/chemical/7651

Identifikatoren & physikalische Daten

CAS No.	103-38-8
Summenformel	C12H16O2
Durchschnittliche Molmasse	192,25 g/mol
Monoisotopische Masse	192,11502975 g/mol
SMILES	CC(C)CC(=O)OCc1ccccc1
InChIKey	HVJKZICIMIWFCP-UHFFFAOYSA-N
PubChem CID	7651
ChEMBL	CHEMBL3184059
ChEBI	CHEBI:179904
EC No.	203-106-7
DTXSID	DTXSID1047603
Lokaler Name	Benzylisovalerat

Chemische & physikalische Eigenschaften

XLogP	3,3
Polarare Oberfläche (TPSA)	26,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	5
Schwere Atome	14
Formalladung	0
Komplexität	169
SpringerMaterials Properties	Surface tension
Duftstoffe	Fragrance Ingredient (Benzyl isovalerate) -> IFRA transparency List
LogP (Verteilungskoeffizient)	3.26
Lebensmittelzusatzstoffe	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Aromastoffe	EU Flavoring substances
Siedepunkt	116.00 °C. @ 9.00 mm Hg116 °C9 mm Hg(lit.)
Dichte	0.988 g/mL at 25 °C(lit.)
Dampfdruck	4.74Pa at 25℃
FEMA	2152 \| BENZYL ISOVALERATE
Brechungsindex	n20/D 1.488(lit.)
Flammpunkt	>230 °F
Lagerbedingungen	Store at room temperature
Aggregatzustand	clear liquid
Farbe	Colorless to Almost colorless
Geruch	at 100.00 %. sweet fruity apple pineapple herbal
Geruchsart	fruity
Biologische Quelle	synthetic
Löslichkeit	238.219mg/L at 30℃
JECFA Number	845
Hauptanwendungen	flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen	PERFUMING
InChI	1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey	HVJKZICIMIWFCP-UHFFFAOYSA-N
SMILES	CC(C)CC(=O)OCc1ccccc1
LogP (Verteilungskoeffizient)	3.26
CAS Datenbank	103-38-8(CAS DataBase Reference)
EPA chemische Informationen	Butanoic acid, 3-methyl-, phenylmethyl ester (103-38-8)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 99.5% (1603 of 1611) of all reports.Not ClassifiedAggregated GHS information provided per 1611 reports by companies from 4 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Chemical: Butanoic acid, 3-methyl-, phenylmethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com.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
Weitere Sicherheitsinformationen	IMAP assessments - Butanoic acid, 3-methyl-, phenylmethyl ester: Human health tier I assessment
Hazard Classes and Categories	Not Classified
Wassergefährdungsklasse (WGK)	2
TSCA-Inventar-Status	TSCA listed
Zollcode	29156000
RTECS-Nr.	NY1415000
R-Sätze (R)	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).
Sicherheitshinweise (S)	24/25-37-26
Lagerklasse	10 - Combustible liquids

Anwendungen & Verwendung

Occurrence

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

Verwenden

Sometimes 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.

Herstellung & Synthese

synthetische

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