HCID1268253

3,5-Bis(tert-butyl)benzaldehyde

3,5-ditert-butylbenzaldehyde

C15H22O218.33 g/molCAS 17610-00-3

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IDENTITY

结构与身份

标准SMILES: CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1
InChIKey: BRUITYMDHWNCIG-UHFFFAOYSA-N
分子式: C15H22O
平均分子量: 218.33 g/mol
单同位素质量: 218.16706532

COMPUTED

结构计算性质

已同步

XLogP: 4.7
极性表面积: 17.1 Å²
氢键供体: 0
氢键受体: 1
可旋转键: 3
重原子: 16
形式电荷: 0
复杂度: 219

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

ALIASES

名称与别名

共 41 条

3,5-Bis(tert-butyl)benzaldehydeRefChem:486539639-397-63,5-Di-tert-butylbenzaldehyde17610-00-33,5-ditert-butylbenzaldehydeBenzaldehyde, 3,5-bis(1,1-dimethylethyl)-MFCD000262983,5-Di-tert-butyl-benzaldehyde3,5-DI-T-BUTYLBENZALDEHYDE3 pound not5-di-tert-butylbenzatdehyle3,5-di-tertbutylbenzaldehydeSCHEMBL1897883,5-di-tert butylbenzaldehyde3,5-Di-tert-butylbenzaldehyle3,5-di(t-butyl)-benzaldehydeorb1685283SCHEMBL15356073,5-di-tert -butylbenzaldehydeDTXSID80361484

REACTIONS

参与反应

19 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

HRID113830

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID223947

Imidazopyridines dataset

作为反应物

Imidazopyridines dataset

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HRID235044

uspto-grants-1997_01

作为反应物

uspto-grants-1997_01 · 10.6084/m9.figshare.5104873.v1 · US05597837

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HRID411930

uspto-grants-2003_05

作为反应物

uspto-grants-2003_05 · 10.6084/m9.figshare.5104873.v1 · US06558818B1

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HRID863382

uspto-grants-1998_02

作为反应物

uspto-grants-1998_02 · 10.6084/m9.figshare.5104873.v1 · US05721103

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HRID895959

uspto-grants-2005_07

作为反应物

uspto-grants-2005_07 · 10.6084/m9.figshare.5104873.v1 · USRE038761E1

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HRID964928

uspto-grants-1998_06

作为反应物

uspto-grants-1998_06 · 10.6084/m9.figshare.5104873.v1 · US05773421

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HRID1139467

Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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