CAS 3549-23-3 Methyl p-tert-butylphenylacetate (HCID 605629)

Namen und Bezeichner

Bevorzugter Name: Methyl p-tert-butylphenylacetate
IUPAC: methyl 2-(4-tert-butylphenyl)acetate
Lokaler Name: Methyl-4-tert-butylphenylacetat
Englischer Name: Methyl p-tert-butylphenylacetate
Summenformel: C13H18O2
Molmasse: 206.28

Namen und Synonyme

3549-23-3Methyl p-tert-butylphenylacetateMethyl 4-tert-butylphenylacetatemethyl 2-(4-tert-butylphenyl)acetateBenzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl esterFEMA No. 26908A4H5QO9OJAcetic acid, (p-tert-butylphenyl)-, methyl esterDTXSID0063070Methyl 4-(1,1-dimethylethyl)benzeneacetateEINECS 222-602-4METHYL 4-TERT-BUTYLBENZENEACETATE

Weitere Namen anzeigen

FEMA 2690ASISCHEM D13372LABOTEST-BB LT00848279Methyl p-ter-butylphenylacetate

METHYL P-TERT-BUTYLPHENYLACETATE [FHFI](4-TERT-BUTYLPHENYL)ACETIC ACID METHYL ESTERRefChem:818012DTXCID8039033222-602-4805-525-6Methyl 2-(4-(tert-butyl)phenyl)acetate4-tert-Butylphenylacetic acid methyl ester

Datenbank-Bezeichner

CAS: 3549-23-3
PubChem CID: 605629
DTXSID: DTXSID0063070
UNII: 8A4H5QO9OJ
EC Number: 222-602-4
Nikkaji: J216.191E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 207

Experimentelle und physikochemische Eigenschaften

Density0.995-1.003

Solubility · 3 Einträge

very slightly

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2 Einträge

106.00 to 107.00 °C. @ 2.00 mm Hg

106 °C (2 mm Hg); 93 °C (1 mm Hg)

Refractive Index1.494-1.504

Physical DescriptionColourless oily liquid; sweet, somewhat woody-camphoraceous odour

Physikochemische Eigenschaften

Siedepunkt: 106 °C/2 · 106 °C/2 mmHg (lit.)
Dichte: 0.999 g/mL · 0.999 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.501(lit.)
FEMA: 2690 · 2690 | METHYL P-TERT-BUTYLPHENYLACETATE
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: liquid
Farbe: Colourless to light yellow
Geruch (Odor): 100 % · at 100.00 %. dairy buttermilk leafy creamy green waxy fatty hyacinth melon rind rubbery
Geruchsart: dairy
Biologische Quelle: synthetic
JECFA Number: 1025 · 1025
BRN: 2502880 · 2502880
Major Application: flavors and fragrances
InChI: 1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
InChIKey: HXVTYMWVMVKVTF-UHFFFAOYSA-N
SMILES: COC(=O)Cc1ccc(cc1)C(C)(C)C
LogP: 3.65 · 3.65
CAS Datenbank: 3549 · 3549-23-3(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester (3549-23-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 91 of 92 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 91 of 92 reports by companies.；There is 1 notification provided by 1 of 92 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester

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

Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

Regulatorische Informationen

Regulatory Information · 3 Einträge

Chemical: Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester

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

Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
safety_code: 24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular；Membrane

Verwendung und Herstellung

Use Classification · 3 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationBenzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester: ACTIVE

Anwendungen

BeschreibungMethyl p-tert-butylphenylacetate has a sweet, woody, and camphoraceous odor with a roasted, chocolate-like flavor. May be prepared by esterification of p-tert-butylphenylacetic acid with methanol.

VerwendenMethyl p-tert-butylphenylacetate has been identified as a component in plant extracts including Annona squamosa seeds, Helichrysum arenarium subsp. rubinucum, Shorea longisperma cotyledons, and Upuna borneensis seed coats[1][2][3].