CAS 23726-91-2 beta-DAMASCONE (HCID 5374527)

概要

4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one is an enone.

名称と識別子

優先名称: beta-DAMASCONE
IUPAC: (E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
現地名: (E)-1-(2,6,6-トリメチル-1-シクロヘキセニル)-2-ブテン-1-オン
英語名: DAMASCONE
分子式: C13H20O
分子量: 192.3

名称と別名

23726-91-2Damasione4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-oneDTXSID7051890(2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-oneJ131X1Y3REDTXCID50210415DORINONERefChem:1079676DIHYDRO FLORIFFONE B620-561-0245-842-1

名称をさらに表示

(E)-1-(2,6,6-トリメチルシクロヘキサ-1-エン-1-イル)ブタ-2-エン-1-オン(E)-1-(2,6,6-トリメチル-1-シクロヘキセニル)-2-ブテン-1-オン(E)-1-(2,6,6-トリメチル-1-シクロヘキセン-1-イル)-2-ブテン-1-オンβ-ダマスコンβ-Damascone(E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one(E)-β-DamasconeDORINONE BETA FAB2,6,6-trimethyl-1-trans-crotonoyl-1,3-cyclohexadieneBETA-1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE

E-beta-damasconedamascone(E)-beta-DamasconeFEMA 3243(E)-1-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-2-en-1-one(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-oneUNII-J131X1Y3RE2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-

データベース識別子

CAS: 23726-91-2、23726-92-3、35044-68-9
PubChem CID: 5374527
DTXSID: DTXSID7051890
ChEMBL: CHEMBL4565078
ChEBI: CHEBI:192137
UNII: I75J0X33Q6
EC Number: 245-842-1
Nikkaji: J422.324A、J57.950E

物性

構造計算による物性

XLogP: 3.5
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: 292

実験および物理化学的性質

FragrancesFragrance Ingredient ((2E)-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

Flavoring AgentsEU Flavoring substances

Boiling Point200.00 °C. @ 760.00 mm Hg

Physical DescriptionLiquid

物理化学的性質

沸点: 271 ℃ · 271℃
比重(密度): 0.934 g/mL · 0.934 g/mL at 20 °C(lit.)
蒸気圧: 2.6 Pa · 2.6Pa at 25℃
FEMA: 3243 · 3243 | 1-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-2-BUTEN-1-ONE
屈折率: 20 · n20/D 1.498
闪点: 108 ℃ · 108℃
貯蔵温度: -20 °C · -20°C
溶解性: Chloroform (Slightly), DMSO (Slightly)
外見: Oil
色: Colourless to Pale Yellow
臭い (Odor): 1 %。フルーティー · ジプロピレングリコール中1.00%。フルーティーフローラルベリープラムカシスハニーローズタバコ
においのタイプ: フルーティーな
水溶解度: 192.3 mg/L · 192.3mg/L(25℃)
JECFA Number: 384 · 384
BRN: 2046078 · 2046078
安定性: Light Sensitive
化粧品成分の機能: 香料
InChI: 1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
InChIKey: BGTBFNDXYDYBEY-FNORWQNLSA-N
SMILES: C\C=C\C(=O)C1=C(C)CCCC1(C)C
LogP: 3.68 · 3.68
EPAの化学物質情報: 2 · 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)- (23726-91-2)

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (23%): 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 610 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

危険有害性情報

Regulatory Information · 5 件

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

Regulation (EC) No 1831/2003 (amended)

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

Status: Active Update: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/16585

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-,(2E)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

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

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (23%)

Skin sensitisation - category 1

安全データ

F: 10-23
wgk: 2
tsca: TSCA listed
rtecs: EN0340000
hs_code: 29142990
risk_code: 43
hazard_code: Xi
safety_code: 36/37
Hazard Classifications: Aquatic Chronic 2Skin Irrit. 2Skin Sens. 1B
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

U.S. Production2023: 17 lb

Consumer UsesFragrance

Household ProductsInformation on 9 consumer products that contain (E)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one in the following categories is provided:

Use Classification · 6 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)-: ACTIVE

上流・下流製品情報

上流原料

トリプロピレングリコール Violet

下流製品

(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

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

武汉远启医药化工有限公司18971192297 · [email protected]

巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

化合物ノート

読み込み中…

(E)-1-(2,6,6-トリメチル-1-シクロヘキセニル)-2-ブテン-1-オン

基本情報

概要