Benzyl tiglate

HCID 250096
노트반응
부분 구조 검색유사 구조 찾기

기본 정보

CAS
37526-88-8
표준 SMILES
C/C=C(\C)C(=O)OCc1ccccc1
InChIKey
QRGSTISKDZCDHV-XCVCLJGOSA-N
분자식
C12H14O2
평균 분자량
190.24 g/mol
단동위원소 질량
190.09937969

개요

Benzyl trans-2-methyl-2-butenoate is a carboxylic ester. It is functionally related to a benzyl alcohol.

이름 및 식별자

우선 이름
Benzyl tiglate
IUPAC
benzyl (E)-2-methylbut-2-enoate
영어명
Benzyl tiglate
분자식
C12H14O2
분자량
190.24

이름 및 동의어

Benzyl tiglateTiglic Acid Benzyl EsterBenzyl trans-2,3-dimethylacrylateBenzyl trans-2-methyl-2-butenoateBenzyl 2-methylcrotonate(E)-benzyl tiglateBenzyl trans-2-methylcrotonateFEMA No. 33302-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-2-Butenoic acid, 2-methyl-, phenylmethyl ester67UEP899RR
이름 더 보기
FEMA 3330Benzyl Tiglate >Benzyl-2-methylcrotonatBenzyl Tiglate USP/EP/BPBENZYL 2-METHYL-2-BUTENOATE-Benzyl 2-methylbut-2-enoate
Benzyl (E)-2-methyl-2-butenoateEINECS 253-544-8EINECS 266-880-5NSC 69098NSC-69098trans-2-Butenoic acid, 2-methyl-, phenylmethyl esterBENZYL TIGLATE [FHFI]Phenylmethyl 2-methyl-2-butenoate, (E)-

데이터베이스 식별자

CAS
37526-88-8、67674-41-3
PubChem CID
250096
DTXSID
DTXSID3047130
ChEMBL
CHEMBL3186295
ChEBI
CHEBI:187225
UNII
67UEP899RR
EC Number
253-544-8、266-880-5
Nikkaji
J184.208K、J333.293D

물성

구조 계산 물성

XLogP
2.8
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
14

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (Benzyl trans-2-methyl-2-butenoate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.029-1.040
Flavoring AgentsEU Flavoring substances
Solubility · 2건

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point250 °C

물리화학적 성질

끓는 점
139 °C9 · 139 °C9 mm Hg(lit.)
밀도
1.031 g/mL · 1.031 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.522(lit.)
FEMA
3330 · 3330 | BENZYL TRANS-2-METHYL-2-BUTENOATE
인화점
230 °F · >230 °F
저장 조건
Store at room temperature

화학적 성질

Colorless liquid. Insoluble in water, soluble in alcohol and oils.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 64% (121 of 189) of all reports.

Warning

H315 (36%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 189 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-

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

2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (36%)

안전 데이터

wgk
2
tsca
TSCA listed
HS 번호
29161900
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2건

2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-: ACTIVE

2-Butenoic acid, 2-methyl-, phenylmethyl ester: INACTIVE

응용 분야 · 2건

출처Reported found in clove bud and rose apple (Syz. jambos Alston).

용도Tiglic Acid Benzyl Ester is found as one of the Geranium essential oils, and essential oil and solvent extracts of Iris planifolia (Mill) from Algeria, possessing antibacterial activity. It is also the starting material in the synthesis of (S)-α-Acetolactic Acid (A163805).

제조 방법

By direct esterification of tiglic acid with benzyl alcohol under azeotropic conditions.

상·하류 제품 정보

공급사59 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]

관련 반응

0건
반응 기록 만들기

현재 필터 조건에 해당하는 반응 기록이 없습니다.

화합물 노트

불러오는 중…