(Z)-1-(2,6,6-トリメチルシクロヘキセン-1-イル)-2-ブテン-1-オン

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

HCID 32052
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
23726-92-3
標準SMILES
CC=CC(=O)C1=C(C)CCCC1(C)C
InChIKey
BGTBFNDXYDYBEY-UHFFFAOYSA-N
分子式
C13H20O
平均分子量
192.3 g/mol
単同位体質量
192.15141526

概要

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)- has been reported in Baccharis dracunculifolia and Scutellaria baicalensis with data available.

名称と識別子

優先名称
1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
IUPAC
1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
現地名
(Z)-1-(2,6,6-トリメチルシクロヘキセン-1-イル)-2-ブテン-1-オン
英語名
(Z)-beta-damascone
分子式
C13H20O
分子量
192.3

名称と別名

35044-68-9DTXSID1067885RefChem:196896DTXCID30389351-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-onebeta-damascone1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one2376-92-34-(2.6.6-TRIMETHYL CYCLOHEX-1-ENYL)-BUT-2-EN-4-ONEb-Damascone sum of isomers
名称をさらに表示
(Z)-1-(2,6,6-トリメチルシクロヘキセン-1-イル)-2-ブテン-1-オンDAMASCONE(Z)-β-DamasconeFEMA 3243Fema no. 32434-Acetoxy-βDAMASCONE (BETA)Einecs 245-843-7(Z)-beta-Damascone(Z)-beta-Damascone analytical standard2,6,6-Trimethylcyclohex-1-Enyl)-but-2-en-4-one
SCHEMBL856724KBA04468AKOS028109418NS00008075(E)-beta-Damascone 1000 microg/mL in Acetonitrile2,6,6-trimethyl-1-[but-2-enoyl]-cyclohex-1-ene

データベース識別子

CAS
23726-92-3、35044-68-9
PubChem CID
32052
DTXSID
DTXSID1067885
EC Number
620-561-0

物性

構造計算による物性

XLogP
3.5
極性表面積
17.1 Ų
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

実験および物理化学的性質

FragrancesFragrance Ingredient (beta-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

物理化学的性質

沸点
271.2 · 271.2±10.0 °C(Predicted)
比重(密度)
0.934 g/mL · 0.934 g/mL at 20 °C(lit.)
屈折率
20 · n20/D 1.498
FEMA
3243 · 3243 | 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
貯蔵温度
2 · 2-8°C
臭い (Odor)
1 %。フルーティーな花柄のカシスタバコ · ジプロピレングリコール中1.00%。フルーティーな花柄のカシスタバコ

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.4% (1 of 275) of reports.

Warning

H317 (99.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]

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

Aggregated GHS information provided per 275 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Sens. 1B (99.6%)

安全データ

F
10-23
wgk
2
tsca
TSCA listed
rtecs
EN0340000
risk_code
43
hazard_code
Xi

化学と産業

用途と製造

Household ProductsInformation on 2 consumer products that contain beta-Damascone in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information · 2 件

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-: ACTIVE

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-: ACTIVE

上流・下流製品情報

サプライヤー47 社

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

関連反応

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