(Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one

HCID 6436548

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基本情報

CAS: 116497-11-1
標準SMILES: C/C=C\C(=O)C1C(C)=CCCC1(C)C
InChIKey: CRIGTVCBMUKRSL-ALCCZGGFSA-N
分子式: C13H20O
平均分子量: 192.3 g/mol
単同位体質量: 192.15141526

名称と識別子

優先名称: (Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
IUPAC: (Z)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

名称と別名

(Z)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one23726-94-52-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)-K75Q978U9D(2Z)-1-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL)BUT-2-EN-1-ONE2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2Z)-a-damasconealpha damascone(Z)-alpha-damasconeUNII-K75Q978U9DDamascone, alphaEINECS 245-845-8

名称をさらに表示

SCHEMBL2131065(Z)-.ALPHA.-DAMASCONEDTXSID2051891(S)-(E)-(-)-alpha-damascone.ALPHA.-DAMASCONE, (Z)-cis-2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-DB-237013NS00013180

データベース識別子

CAS: 116497-11-1、23726-94-5
PubChem CID: 6436548
DTXSID: DTXSID2051891
UNII: K75Q978U9D
EC Number: 245-845-8
Nikkaji: J242.654D

物性

構造計算による物性

XLogP: 3.2
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: 14
形式電荷: 0
複雑度: 282

実験および物理化学的性質

Melting Point22 - 23 °C

Physical DescriptionSolid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H411 (18.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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

Aggregated GHS information provided per 275 reports by companies from 3 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.