データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
23726-94-5- 標準SMILES
C/C=C/C(=O)C1C(C)=CCCC1(C)C- InChIKey
CRIGTVCBMUKRSL-FNORWQNLSA-N- 分子式
- C13H20O
- 平均分子量
- 192.3 g/mol
- 単同位体質量
- 192.15141526
概要
1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enone is an enone with a trimethylcyclohexenyl substituent at C-1. It has a role as a fragrance and an allergen.
名称と識別子
- 優先名称
- (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
- IUPAC
- (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
- 現地名
- (Z)-1-(2,6,6-トリメチル-2-シクロヘキセン-1-イル)-2-ブテン-1-オン
- 英語名
- (Z)-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
- 分子式
- C13H20O
- 分子量
- 192.3
名称と別名
24720-09-0(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one(+/-)-alpha-DAMASCONE1-(2,6,6-TRIMETHYL-CYCLOHEX-2-ENYL)-BUT-2-EN-1-ONE57549-92-5MFCD00673214(2E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one(2E)-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)-, (E)-trans-.alpha.-Damascone1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
名称をさらに表示
(Z)-1-(2,6,6-トリメチル-2-シクロヘキセン-1-イル)-2-ブテン-1-オン(Z)-alpha-damasconeCIS-ALPHA-DAMASCONEMethyl Turkic Ketonecis-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-Buten-1-one(Z)-1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-2-buten-1-one(Z)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-cis-2-Buten-1-one1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)-2-Buten-1-one
(E)-.alpha.-Damascone(e)-alpha-damasconeMDD00FOW8JCHEBI:53220trans-2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-enonetrans-2,6,6-trimethyl-1-crotonoyl-2-cyclohexene1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-trans-2-Buten-1-one
物性
構造計算による物性補完中
- 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
- 形式電荷
- 0
- 複雑度
- 282
実験および物理化学的性質
CosmeticsMasking
Fragrances
Fragrance Ingredient ((E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one) -> IFRA transparency List
Fragrance Ingredient (cis-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-Buten-1-one) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.937-0.943
Solubility
Practically insoluble to insoluble
Soluble (in ethanol)
Boiling Point54 º (1 mm Hg)
Refractive Index1.493-1.499
Physical Description
CBI
Colourless to pale yellow liquid; Warm balsamic aroma
物理化学的性質
- 沸点
- 267.1 · 267.1±29.0 °C(Predicted)
- 比重(密度)
- 0.898 · 0.898±0.06 g/cm3(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1730) of reports.
Warning
H302 (99.7%): Harmful if swallowed [Warning Acute toxicity, oral]
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 1730 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Regulatory Information
Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)-
Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Buten-1-one, 1-(2,6,6-trimethyl-2-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-2-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: 24-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16823
2-Buten-1-one, 1-(2,6,6-trimethyl-2-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 Information
IMAP assessments - Damascones: Human health tier II assessment
IMAP assessments - Damascones: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.7%)
Acute Tox. 4 (100%)
Skin sensitisation - category 1
Skin sensitisation - category 1
化学と産業
用途と製造
U.S. Production2023: <50,000 lb
Consumer UsesFragrance
Household ProductsInformation on 12 consumer products that contain (E)-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking
General Manufacturing Information
2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2Z)-: ACTIVE
2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2E)-: ACTIVE
上流・下流製品情報
上流原料
補足説明
定義本品は、次の化学式で表される有機化合物である。
サプライヤー
読み込み中…
公開中の見積依頼
読み込み中…
関連反応
16 件
化合物ノート
読み込み中…