CAS 23696-85-7 beta-Damascenone (HCID 5366074)

概要

Beta-damascenone is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is a cyclic monoterpene ketone, an apo carotenoid monoterpenoid and an enone.

名称と識別子

優先名称: beta-Damascenone
IUPAC: (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
現地名: (E)-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
英語名: beta-Damascenone
分子式: C13H18O
分子量: 190.28

名称と別名

beta-Damascenone23726-93-4trans-beta-Damascenonetrans-damascenone(E)-beta-damascenoneFEMA No. 3420(E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-oneU66V25TBO04-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-2-en-4-oneCHEBI:67251DTXSID908852421-[2,6,6-Trimethyl-1,3-cyclohexadien-1-yl]-2E-buten-1-one

名称をさらに表示

trans-β-ダマセノンβ-ダマスセノン(E)-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(E)-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(E)-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β-ダマセノン(E)-β-ダマセノンtrans-ダマセノン(2E)-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(E)-β-DamascenoneB-DAMASCENONEtrans-β-Damascenone1-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL)-2-BUTEN-1-ONE(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-oneDoricenonDoricenone

1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2E-buten-1-oneRefChem:567817DTXCID4021397245-833-2245-844-223696-85-7(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.beta.-Damascenone

データベース識別子

CAS: 23696-85-7、23726-93-4
PubChem CID: 5366074
DTXSID: DTXSID90885242
ChEMBL: CHEMBL3733030
ChEBI: CHEBI:67251
UNII: U66V25TBO0
EC Number: 245-833-2、245-844-2
Nikkaji: J16.558A、J60.974I

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: 327

実験および物理化学的性質

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C40 isoprenoids (tetraterpenes) [PR0107]

SpringerMaterials PropertiesDielectric constant

FragrancesFragrance Ingredient (1-(2,6,6-Trimethylcyclohexa-1,3-dienyl)-2-buten-1-one) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.945-0.952 (20 °C)

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 116 · 116-1180C
沸点: 116 °C · 116 °C(Press: 13 Torr)
比重(密度): 0.926 · 0.926±0.06 g/cm3(Predicted)
蒸気圧: 3 Pa · 3Pa at 25℃
貯蔵温度: Store at room temperature
臭い (Odor): 1 %。アップルローズハニータバコスウィート · ジプロピレングリコール中1.00%。アップルローズハニータバコスウィート
においのタイプ: フルーティーな
水溶解度: 188 mg/L · 188mg/L at 20℃
Henry's Law Constant: 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Wieland et al. (2015)
化粧品成分の機能: 香料香料
LogP: 3.4 at · 3.4 at 25℃
CAS データベース: 23726 · 23726-93-4
NISTの化学物質情報: 2 · 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (e)-(23726-93-4)
EPAの化学物質情報: 2 · 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2E)- (23726-93-4)

化学的性質 · 1 件

化学的特性beta-Damascenone is a constituent of Bulgarian rose oil, to the flavor of which it contributes an important role although it is only present at a concentration of 0.05%. It is used in small quantities in flavor and perfume compositions to impart naturalness and brilliance.

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (69.9%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 1954 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (33.9%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory Information · 5 件

Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

Regulation (EC) No 1831/2003 (amended)

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: (E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (EC: 245-844-2)

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Damascones: Human health tier II assessment

Hazard Classes and Categories · 3 件

Skin Irrit. 2 (69.9%)

Skin Irrit. 2 (33.9%)

Skin sensitisation - category 1

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

U.S. Production2023: <50,000 lb

Consumer UsesFragrance

Household ProductsInformation on 10 consumer products that contain Rose Ketone-4 in the following categories is provided:

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-: ACTIVE

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2E)-: ACTIVE

応用分野

使用A terpenic ketone; odorant in fruits, vegetables, honey, wine and beer

上流・下流製品情報

上流原料

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シトラール (cis-, trans-混合物)DAMASCENONE 2-Buten-1-one, 1-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)-2,2,6-トリメチルシクロヘキサノン (2E)-1-[3-(Acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-2-buten-1-one 1-[3-(アセチルオキシ)-2,6,6-トリメチル-1-シクロヘキセン-1-イル]-3-メトキシ-1-ブタノン

サプライヤー42 社

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江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]

化合物ノート

読み込み中…

(E)-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

基本情報

概要