Methyl p-tert-butylphenylacetate (HCID 605629)

이름 및 식별자

우선 이름: Methyl p-tert-butylphenylacetate
IUPAC: methyl 2-(4-tert-butylphenyl)acetate
영어명: Methyl p-tert-butylphenylacetate
분자식: C13H18O2
분자량: 206.28

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 207

실험 및 물리화학적 성질

Density0.995-1.003

Solubility · 3건

very slightly

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Boiling Point · 2건

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

물리화학적 성질

끓는 점: 106 °C/2 · 106 °C/2 mmHg (lit.)
밀도: 0.999 g/mL · 0.999 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.501(lit.)
FEMA: 2690 · 2690 | METHYL P-TERT-BUTYLPHENYLACETATE
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
색상: 무색~연황색
냄새: 100 %에서 · 100.00%에서. 유제품 버터밀크 잎이 많은 크림 같은 녹색 왁스 같은 지방 히아신스 멜론 껍질 고무 같은
냄새 유형: 유제품
생물학적 소스: synthetic
JECFA Number: 1025 · 1025
BRN: 2502880 · 2502880
주요 응용: 향료 및 향
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
EPA: 4 · Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester (3549-23-3)

화학적 성질

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

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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

규제 정보

Regulatory Information · 3건

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

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
safety_code: 24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsExtracellular；Membrane

용도 및 제조

Use Classification · 3건

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

응용 분야 · 3건

개요Methyl 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.

용도Methyl 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].

일반 설명Methyl p-tert-butylphenylacetate can be used as a food flavoring agent.