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

名称と識別子

優先名称: Methyl p-tert-butylphenylacetate
IUPAC: methyl 2-(4-tert-butylphenyl)acetate
現地名: 4-(1,1-ジメチルエチル)ベンゼン酢酸メチル
英語名: Methyl p-tert-butylphenylacetate
分子式: C13H18O2
分子量: 206.28

名称と別名

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

名称をさらに表示

4-(1,1-ジメチルエチル)ベンゼン酢酸メチルメチル＝4-tert-ブチルフェニルアセタートP-TERT-ブチルフェニル酢酸メチル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

データベース識別子

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

物性

構造計算による物性

XLogP: 3.5
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 15
形式電荷: 0
複雑度: 207

実験および物理化学的性質

Density0.995-1.003

Solubility · 3 件

very slightly

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2 件

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

物理化学的性質

沸点: 106 °C/2 · 106 °C/2 mmHg (lit.)
比重(密度): 0.999 g/mL · 0.999 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.501(lit.)
FEMA: 2690 · 2690 | METHYL P-TERT-BUTYLPHENYLACETATE
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: liquid
色: Colourless to light yellow
臭い (Odor): 100 %で。乳製品 · 100.00%で。乳製品バターミルク葉っぱのようなクリーミーな緑色ワックスのような脂肪ヒヤシンスメロンの皮ゴム状
においのタイプ: 乳製品
由来生物: synthetic
JECFA Number: 1025 · 1025
BRN: 2502880 · 2502880
主な用途: フレーバーそして香料
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 データベース: 3549 · 3549-23-3(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester (3549-23-3)

化学的性質

化学的特性Methyl p-tert-butylphenylacetate has a sweet, woody and camphoraceous odor and a roasted, chocolate-like flavor.

安全と法規制

GHS分類

GHS Classification · 3 件

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.

危険有害性情報

Regulatory Information · 3 件

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

法規制情報

Regulatory Information · 3 件

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

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
safety_code: 24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular；Membrane

用途と製造

Use Classification · 3 件

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

応用分野 · 3 件

説明Methyl 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.

使用Methyl 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].

一般的な説明Methyl p-tert-butylphenylacetate can be used as a food flavoring agent.