4-t-부틸벤즈알데하이드
4-tert-Butylbenzaldehyde
기본 정보
- CAS
939-97-9- 표준 SMILES
CC(C)(C)c1ccc(C=O)cc1- InChIKey
OTXINXDGSUFPNU-UHFFFAOYSA-N- 분자식
- C11H14O
- 평균 분자량
- 162.23 g/mol
- 단동위원소 질량
- 162.10446507
개요
4-tert-butylbenzaldehyde is an organic molecular entity. It has a role as an anticonvulsant.
이름 및 식별자
- 우선 이름
- 4-tert-Butylbenzaldehyde
- IUPAC
- 4-tert-butylbenzaldehyde
- 현지명
- 4-t-부틸벤즈알데하이드
- 영어명
- 4-tert-Butylbenzaldehyde
- 분자식
- C11H14O
- 분자량
- 162.23
이름 및 동의어
4-tert-Butylbenzaldehyde939-97-9Benzaldehyde, 4-(1,1-dimethylethyl)-p-tert-Butylbenzaldehydep-t-Butylbenzaldehyde4-t-butyl benzaldehydeBenzaldehyde, p-tert-butyl-DTXSID6027343QXF0QY85034-(1,1-dimethylethyl)benzaldehydeEINECS 213-367-9para-tert-butylbenzaldehyde
이름 더 보기
4-t-부틸벤즈알데하이드4-tert-부틸벤즈알데히드AKOS BBS-00003171TIMTEC-BB SBB0085644-tert-Butylbenzaldetert-ButylbenzaldehydLABOTEST-BB LT00689343p-tert.ButylbenzaldehydP-TERT-BUTYL BENZALDEHYDE
AI3-37199DTXCID707343EC 213-367-9RefChem:5268584-T-BUTYL BENZALDEHYDE [INCI]213-367-9InChI=1/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H4-(tert-Butyl)benzaldehyde
데이터베이스 식별자
- CAS
939-97-9- PubChem CID
- 70324
- DTXSID
DTXSID6027343- ChEMBL
CHEMBL242962- ChEBI
CHEBI:232598- UNII
- QXF0QY8503
- EC Number
- 213-367-9
- Nikkaji
- J298.539J
물성
구조 계산 물성
- XLogP
- 3.1
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
FragrancesFragrance
물리화학적 성질
- 녹는점
- 245 · 245-246 °C
- 끓는 점
- 248.7 °C · 248.7 °C (479.7 °F; 521.8 K)
- 밀도
- 0.97 · 0.97
- 굴절률
- 1.53 · 1.53
- 인화점
- 101 °C · 101 °C
- 저장 조건
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 물리적 상태
- liquid
- 색상
- colourless
- 폭발한계
- 1.3 · 1.3-5.6%(V)
- 수용성
- 물에 용해됩니다.
- BRN
- 1906461 · 1906461
- 화장품 원료 기능
- 향기
- InChI
- 1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3
- InChIKey
- OTXINXDGSUFPNU-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccc(cc1)C(C)(C)C
- LogP
- 3.33 · 3.330 (est)
- EPA
- p-tert-Butylbenzaldehyde (939-97-9)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (68.8%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzaldehyde, 4-(1,1-dimethylethyl)-
REACH registered substance: 4-tert-butylbenzaldehyde (EC: 213-367-9)
Hazard Classes and CategoriesAcute Tox. 3 (68.8%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9/PG 3
- HS 번호
- 2912299000
- risk_code
- 22-43-50/53
- hazard_code
- Xn,N,Xi
- safety_code
- 36/37-60-61
- 포장분류
- III
- 위험 등급
- 9
- F 고인화성물질
- 8-9-23
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Repr. 2Skin Sens. 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
General Manufacturing InformationBenzaldehyde, 4-(1,1-dimethylethyl)-: ACTIVE
응용 분야
용도Used for preparing isoxazolyl penicillin derivatives. 4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes. It is also an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds.
일반 설명4-tert-Butylbenzaldehyde is an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds. It is reported to be formed during the partial oxidation of 4-tert-butyltoluene by hydrogen peroxide in glacial acetic acid, catalyzed by bromide ions in combination with cobalt(II) acetate or cerium(III) acetate. Schiff base reaction between 4-tert-butylaniline and 4-tert-butylbenzaldehyde in ethanol has been carried out on-chip in the matrix assisted laser desorption ionization (MALDI) chamber, the formed imine was detected in real time.
상·하류 제품 정보
상류 원료
관련 반응
187건
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