4-t-부틸벤즈알데하이드

4-t-부틸벤즈알데하이드 · 4-tert-부틸벤즈알데히드 · p-t-Butylbenzaldehyde · AKOS BBS-00003171 · TIMTEC-BB SBB008564 · 4-tert-Butylbenzalde · tert-Butylbenzaldehyd · LABOTEST-BB LT00689343

https://huagongshe.com/ko/chemical/70324

식별자 및 물리적 특성

CAS No.	939-97-9
분자식	C11H14O
평균 분자량	162.23 g/mol
단동위원소 질량	162.10446507 g/mol
SMILES	CC(C)(C)c1ccc(C=O)cc1
InChIKey	OTXINXDGSUFPNU-UHFFFAOYSA-N
PubChem CID	70324
ChEMBL	CHEMBL242962
ChEBI	CHEBI:232598
EC No.	213-367-9
DTXSID	DTXSID6027343
현지명	4-t-부틸벤즈알데하이드

화학 및 물리적 성질

XLogP	3.1
극성 표면적	17.1
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	2
무거운 원자 수	12
형식 전하	0
복잡도	147
녹는점	245-246 °C
끓는 점	130 °C25 mm Hg(lit.)
밀도	0.97 g/mL at 25 °C(lit.)
굴절률	n20/D 1.53(lit.)
인화점	214 °F
저장 조건	Keep in dark place,Inert atmosphere,2-8°C
물리적 상태	액체
색상	무색~황색으로 투명함
폭발한계	1.3-5.6%(V)
용해도	물에 용해됩니다.
BRN	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(분배 계수)	3.330 (est)
EPA	p-tert-Butylbenzaldehyde (939-97-9)

안전 및 규제

GHS 분류	DangerH301 (68.8%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (30.5%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (71.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]H334 (24.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]H361 (68.2%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]H400 (98.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (30.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]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.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.
규제 정보	Chemical: Benzaldehyde, 4-(1,1-dimethylethyl)-Status: Active Update: 16-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10941Status: Active Update: 14-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7170
Hazard Classes and Categories	Acute Tox. 3 (68.8%)Acute Tox. 4 (30.5%)Skin Sens. 1 (71.4%)Resp. Sens. 1 (24.7%)Repr. 2 (68.2%)Aquatic Acute 1 (98.7%)Aquatic Chronic 1 (30.5%)
수질 위해 등급(WGK)	2
TSCA 등재 상태	TSCA listed
운송 번호(UN)	UN 3082 9/PG 3

용도

Used 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 설명

4-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.