HCID42296

1-(2,6,6-Trimethylcyclohex-3-en-1-yl)but-2-en-1-one

C13H20O192.3 g/molCAS 57378-68-4

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IDENTITY

结构与身份

标准SMILES: CC=CC(=O)C1C(C)C=CCC1(C)C
InChIKey: XEJGJTYRUWUFFD-UHFFFAOYSA-N
分子式: C13H20O
平均分子量: 192.3 g/mol
单同位素质量: 192.15141526

COMPUTED

结构计算性质

已同步

XLogP: 3.4
极性表面积: 17.1 Å²
氢键供体: 0
氢键受体: 1
可旋转键: 2
重原子: 14
形式电荷: 0
复杂度: 271

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

H302 (65.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (65.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H400 (45.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (99.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 178 reports by companies from 12 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.

HAZARDS

危害信息

来源：PubChem

Regulatory Information

Status: Active Update: 01-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16254

Hazard Classes and Categories

Acute Tox. 4 (65.7%)；Skin Irrit. 2 (65.7%)；Skin Sens. 1A (100%)；Aquatic Acute 1 (45.5%)；Aquatic Chronic 1 (99.4%)

REGULATORY

法规信息

来源：PubChem

Regulatory Information

Status: Active Update: 01-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16254

USES

用途与制造

来源：PubChem

Household Products

Information on 33 consumer products that contain Trans-Rose Ketone-3 in the following categories is provided:；• Auto Products；• Inside the Home

Use Classification

Fragrance Ingredients

ALIASES

名称与别名

共 11 条

71048-82-31-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-oned-damasconeUNII-7F4RIE5P7ESCHEMBL237110HCA37868DB-300387NS00075869G782061-(2,6,6-trimethylcyclohex-3-enyl)but-2-en-1-one1-(2,6,6-trimethyl-cyclohex-3-enyl)-but-2-en-1-one

REACTIONS