α,α-Dimethylphenethylbutyrat

DIMETHYL BENZYL CARBINYL BUTYRATE · DMBCB · DMBC Butyrate · FEMA 2394 · α,α-Dimethylphenethyl butyrate · 1,1-Dimethyl-2-phenylethyl butyrate · DBCB · BUTH.

https://huagongshe.com/de/chemical/24915

Molekülstruktur von α,α-Dimethylphenethylbutyrat

Identifikatoren & physikalische Daten

CAS No.	10094-34-5
Summenformel	C14H20O2
Durchschnittliche Molmasse	220,31 g/mol
Monoisotopische Masse	220,14632988 g/mol
SMILES	CCCC(=O)OC(C)(C)Cc1ccccc1
InChIKey	SHSGYHAHMQLYRB-UHFFFAOYSA-N
PubChem CID	24915
ChEMBL	CHEMBL3187337
ChEBI	CHEBI:185847
EC No.	233-221-8
DTXSID	DTXSID5038830
Lokaler Name	α,α-Dimethylphenethylbutyrat

Chemische & physikalische Eigenschaften

XLogP	3,5
Polarare Oberfläche (TPSA)	26,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	6
Schwere Atome	16
Formalladung	0
Komplexität	215
Duftstoffe	Fragrance Ingredient (alpha,alpha-Dimethylphenethyl butyrate) -> IFRA transparency List
Lebensmittelzusatzstoffe	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Dichte	0.960-0.9710.969 g/mL at 25 °C(lit.)
Löslichkeit	Soluble in mineral oil and most fixed oilsinsoluble in water and propylene glycolSoluble (in ethanol)16.11mg/L at 20℃
Siedepunkt	253.00 to 255.00 °C. @ 760.00 mm Hg237-255 °C237-255 °C(lit.)
Brechungsindex	1.484-1.489n20/D 1.4839(lit.)
Physical Description	CBILiquidColourless liquidMild, herbaceous, fruity aroma
Dampfdruck	0.164Pa at 20℃
FEMA	2394 \| ALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE
Flammpunkt	>230 °F
Wichte	0.96
Farbe	Colorless liquid
Geruch	plum aroma
Geruchsart	floral
Biologische Quelle	synthetic
JECFA Number	1656
Hauptanwendungen	flavors and fragrances
Kosmetik-Inhaltsstoffe Funktionen	PERFUMING
InChI	1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKey	SHSGYHAHMQLYRB-UHFFFAOYSA-N
SMILES	CCCC(=O)OC(C)(C)Cc1ccccc1
LogP (Verteilungskoeffizient)	4.7 at 25℃
CAS Datenbank	10094-34-5(CAS DataBase Reference)
NIST chemische Informationen	Butanoic acid, 1,1-dimethyl-2-phenylethyl ester(10094-34-5)
EPA chemische Informationen	Butanoic acid, 1,1-dimethyl-2-phenylethyl ester (10094-34-5)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 1.8% (37 of 2051) of reports.H411 (87.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2051 reports by companies from 13 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Chemical: Butanoic acid, 1,1-dimethyl-2-phenylethyl esterButanoic acid, 1,1-dimethyl-2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 1,1-dimethyl-2-phenylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: α,α-dimethylphenethyl butyrate (EC: 233-221-8)1,1-dimethyl-2-phenylethyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Aquatic Chronic 2 (87.4%)
Wassergefährdungsklasse (WGK)	2
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN3082 9/PG 3
RTECS-Nr.	ET0130000
R-Sätze (R)	38-43-51/53
Toxizität	LD50 orl-rat: >5 g/kg FCTXAV 18,667,80
Gefahrensymbole	Xi,N
Sicherheitshinweise (S)	36/37-61
Lagerklasse	10 - Combustible liquids
Gefahrenklasse	Aquatic Chronic 3Skin Irrit. 2

Anwendungen & Verwendung

Verwenden

Benzyldimethylcarbinyl butyrate is used in perfume compositions of the Oriental-Rose, Chypre, Peony and other types, often as a modifier for other D. M.B.C. esters.