α,α-Dimethylphenethylbutyrat

1,1-Dimethyl-2-phenylethyl butyrate

HCID 24915CAS 10094-34-5
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Grundinformationen

Standard-SMILES
CCCC(=O)OC(C)(C)Cc1ccccc1
InChIKey
SHSGYHAHMQLYRB-UHFFFAOYSA-N
Summenformel
C14H20O2
Durchschnittliche Molmasse
220,31 g/mol
Monoisotopische Masse
220,14632988

Überblick

2-Methyl-1-phenyl-2-propanyl butyrate is an alkylbenzene.

Namen und Bezeichner

Bevorzugter Name
1,1-Dimethyl-2-phenylethyl butyrate
IUPAC
(2-methyl-1-phenylpropan-2-yl) butanoate
Lokaler Name
α,α-Dimethylphenethylbutyrat
Englischer Name
Benzyldimethylcarbinyl butyrate
Summenformel
C14H20O2
Molmasse
220.31

Namen und Synonyme

1,1-Dimethyl-2-phenylethyl butyrateRefChem:58825310094-34-5Butanoic acid, 1,1-dimethyl-2-phenylethyl esterDimethylbenzylcarbinyl butyrateBenzyldimethylcarbinyl butyratealpha,alpha-Dimethylphenethyl butyrateDimethyl benzyl carbinyl butyrateDmbc butyrate2-Benzyl-2-propyl butyrate1,1-Dimethyl-2-phenylethyl butanoateBenzyl dimethylcarbinyl n-butyrate
Weitere Namen anzeigen
DMBCBFEMA 2394α,α-Dimethylphenethyl butyrateα,α-Dimethylphenethyl butyrateDBCBBUTH.a,a-dimethylphenethyl
FEMA No. 2394Benzyl dimethylcarbinyl butyrate(2-methyl-1-phenylpropan-2-yl) butanoate2-methyl-1-phenylpropan-2-yl butyrateBenzyl dimethyl carbinyl butyrateDTXSID50388302-Methyl-1-phenyl-2-propanyl butyrate2-methyl-1-phenylpropan-2-yl butanoate

Datenbank-Bezeichner

CAS
10094-34-5
PubChem CID
24915
DTXSID
DTXSID5038830
ChEMBL
CHEMBL3187337
ChEBI
CHEBI:185847
UNII
3Q0C60547R
EC Number
233-221-8
Nikkaji
J77.591F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3,5
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
6
Schwere Atome
16

Experimentelle und physikochemische Eigenschaften

FragrancesFragrance Ingredient (alpha,alpha-Dimethylphenethyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.960-0.971
Solubility · 2 Einträge

Soluble in mineral oil and most fixed oils; insoluble in water and propylene glycol

Soluble (in ethanol)

Boiling Point · 2 Einträge

253.00 to 255.00 °C. @ 760.00 mm Hg

237-255 °C

Refractive Index1.484-1.489

Physikochemische Eigenschaften

Siedepunkt
237 · 237-255 °C(lit.)
Dichte
0.969 g/mL · 0.969 g/mL at 25 °C(lit.)
Dampfdruck
0.164 Pa · 0.164Pa at 20℃
Brechungsindex
20 · n20/D 1.4839(lit.)
FEMA
2394 · 2394 | ALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE
Flammpunkt
230 °F · >230 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Butanoic acid, 1,1-dimethyl-2-phenylethyl ester

Butanoic 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 CategoriesAquatic Chronic 2 (87.4%)

Sicherheitsdaten

wgk
2
tsca
TSCA listed
ridadr
UN3082 9/PG 3
RTECS-Nr.
ET0130000
risk_code
38-43-51/53
Toxizität
LD50 orl-rat: >5 g/kg FCTXAV 18,667,80

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesOther
Household ProductsInformation on 65 consumer products that contain Dimethyl Phenethyl Butyrate in the following categories is provided:
Use Classification · 5 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 Einträge

Food, beverage, and tobacco product manufacturing

Butanoic acid, 1,1-dimethyl-2-phenylethyl ester: ACTIVE

Anwendungen

VerwendenBenzyldimethylcarbinyl 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.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

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