4-tert-Butylbenzaldehyde (HCID 70324)

名称と識別子

優先名称: 4-tert-Butylbenzaldehyde
IUPAC: 4-tert-butylbenzaldehyde
現地名: 4-tert-ブチルベンズアルデヒド
英語名: 4-tert-Butylbenzaldehyde
分子式: C11H14O
分子量: 162.23

名称と別名

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

名称をさらに表示

4-tert-ブチルベンズアルデヒド4-(1,1-ジメチルエチル)ベンズアルデヒドp-tert-ブチルベンズアルデヒド4-(tert-ブチル)ベンズアルデヒドp-t-ブチルベンズアルデヒドptブチルベンズアルデヒド4-TERT-ベンズアルデヒド4-tert-ブチル-ベンゼアルデヒド4-tert-ブチルベンズアルデヒド, 97%AKOS 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

データベース識別子

CAS: 939-97-9
PubChem CID: 70324
DTXSID: DTXSID6027343
ChEMBL: CHEMBL242962
ChEBI: CHEBI:232598
UNII: QXF0QY8503
EC Number: 213-367-9
Nikkaji: J298.539J

物性

構造計算による物性

XLogP: 3.1
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 245 · 245-246 °C
沸点: 130 °C25 · 130 °C25 mm Hg(lit.)
比重(密度): 0.97 g/mL · 0.97 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.53(lit.)
闪点: 214 °F · 214 °F
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
外見: 液体
色: 無色透明～黄色
爆発限界(explosive limit): 1.3 · 1.3-5.6%(V)
水溶解度: 水に溶ける。
BRN: 1906461 · 1906461
化粧品成分の機能: 香料
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)
CAS データベース: 939 · 939-97-9(CAS DataBase Reference)
EPAの化学物質情報: p-tert-Butylbenzaldehyde (939-97-9)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (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.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzaldehyde, 4-(1,1-dimethylethyl)-

Status: Active Update: 16-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10941；Status: Active Update: 14-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7170

Hazard Classes and CategoriesAcute 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%)

法規制情報

Regulatory Information · 2 件

Chemical: Benzaldehyde, 4-(1,1-dimethylethyl)-

Status: Active Update: 16-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10941；Status: Active Update: 14-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7170

安全データ

F: 8-9-23
wgk: 2
tsca: TSCA listed
ridadr: UN 3082 9/PG 3
hs_code: 29122990
risk_code: 22-43-50/53
化審法: (3)-2663
消防法: 危-4-3-III
hazard_code: Xn,N,Xi
hazard_note: Irritant
safety_code: 36/37-60-61
hazard_class: 9
packing_group: III
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Repr. 2Skin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

用途と製造

General Manufacturing InformationBenzaldehyde, 4-(1,1-dimethylethyl)-: ACTIVE

応用分野 · 2 件

使用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.

一般的な説明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.