1-(2-ブテノイル)-2,6,6-トリメチル-1,3-シクロヘキサジエン

Damascenone

HCID 62775CAS 23696-85-7
部分構造検索類似構造を探す

基本情報

標準SMILES
CC=CC(=O)C1=C(C)C=CCC1(C)C
InChIKey
POIARNZEYGURDG-UHFFFAOYSA-N
分子式
C13H18O
平均分子量
190.28 g/mol
単同位体質量
190.1357652

概要

(E/Z)-damascenone has been reported in Centaurea armena, Iris × germanica, and other organisms with data available.

名称と識別子

優先名称
Damascenone
IUPAC
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
現地名
1-(2-ブテノイル)-2,6,6-トリメチル-1,3-シクロヘキサジエン
英語名
Damascenone
分子式
C13H18O
分子量
190.28

名称と別名

DTXSID6041397DTXCID80196511RefChem:919620Damascenoneb-damascenone2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-; 1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; 1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one; 1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene; 2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene; 2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadieneSCHEMBL164856orb1222483POIARNZEYGURDG-UHFFFAOYSA-N1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one; 1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one; 1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene; 2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene
名称をさらに表示
1-(2-ブテノイル)-2,6,6-トリメチル-1,3-シクロヘキサジエン1-(2,6,6-トリメチルシクロヘキサ-1,3-ジエン-1-イル)-2-ブテン-1-オン1-(2,6,6-トリメチル-1,3-シクロヘキサジエン-1-イル)-2-ブテン-1-オン1-(2,6,6-トリメチル-1,3-シクロヘキサジエニル)-2-ブテン-1-オン3,5,8-メガスチグマトリエン-7-オンダマセノン1-(2,6,6-トリメチルシクロヘキサ-1,3-ジエン-1-イル)ブタ-2-エン-1-オンβ-Damascenone2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-DAMASCENONE TOTALFEMA 34201-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-Buten-1-one4-(2,6,6-Trimethyl cyclohexa-1,3-dienyl)but-2-en-4-one(E)-1-(2,6,6-triMethylcyclohexa-1,3-dien-1-yl)but-2-en-1-oneDamasioneDAMASCENONTrimethyl cyclohexadienyl butenone
s6431AKOS028110970DB-336645NS00075807(E)-beta-Damascenone 1000 microg/mL in Acetonitrile2,6,6-trimethyl-1-(but-2-enoyl)-cyclohexa-1,3-dien1-(2,6,6-trimethylcyclohexa-1,3-dienyl) but-2-en-1one1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)-2-buten-1-one

データベース識別子

CAS
23696-85-7
PubChem CID
62775
DTXSID
DTXSID6041397

物性

構造計算による物性

XLogP
3.2
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

物理化学的性質

沸点
275.6 · 275.6±10.0 °C(Predicted)
比重(密度)
0.8 · 0.800-0.830 g/mL at 25 °C (lit.)
屈折率
1.35 · 1.350-1.380
FEMA
3420 · 3420 | 1-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL)-2-BUTEN-1-ONE
闪点
62 °F · 62°F
貯蔵温度
2 · 2-8°C

安全と法規制

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 1170
hs_code
33021090
risk_code
11-43
化審法
新規公示化学物質（2011年3月31日以前届出）

化学と産業

用途と製造

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野 · 3 件

天然物の起源Reported found in raspberry oil, Burley tobacco, apple, lemon balm, summer savory, anise, hyssop, apple juice, cooked apple, apricot, sweet and sour cherry, black currant berries, fresh blackberry, strawberry jam, hop oil rum, white wine, red wine, black tea, tomato, rye bread, blue cheese, cow, goat and sheep milk, hop oil, beer, cognac, rum, whiskies, scotch, cider, grape wines, coffee, tea, popcorn, oatmeal, soybean, plum, prune, beans, starfruit, mango, tamarind, dill seed, corn oil, okra, cape gooseberry, anise hyssop and Roman chamomile oil.

使用Damascenone is a fragrance ingredient that can be used in shampoos, fine fragrances, decorative cosmetics, toilet soaps as well as non-cosmetic products like household cleaners and detergents.

一般的な説明Damascenone is a norisoprenoid ketone mainly found in red wines. It occurs naturally in tomato and grapes.

調製方法

製造方法By treating the corresponding ethyl safranate with allyl lithium, followed by catalytic isomerization of the reaction product; also from the oxirane derivative of β-damascone by an acid-catalyzed reaction.

上流・下流製品情報

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