基本情報
- CAS
23726-94-5- 標準SMILES
CC=CC(=O)C1C(C)=CCCC1(C)C- InChIKey
CRIGTVCBMUKRSL-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
used in skin testing for immune competence; structure given in first source
名称と識別子
- 優先名称
- 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butenone
- IUPAC
- 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
DTXSID0052097TMCHB1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-2-BUTENONERefChem:467430DTXCID1010650444-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-4-one23726-94-5a-Damascone (>90%)2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2E)-a-damascone(e)-alpha-damascone(Z)-alpha-damascone
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CIS-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
SCHEMBL454167f inverted question mark-DamasconeD64432,6,6-trimethyl-1-(but-2-enoyl)-cyclohex-2-ene1-(2,6,6-trimethylcyclohex-2-en-1-yl) but-2-en-1-one
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
- 形式電荷
- 0
- 複雑度
- 282
実験および物理化学的性質
CosmeticsMasking
FragrancesFragrance Ingredient (cis-1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-Buten-1-one) -> IFRA transparency List
Physical DescriptionCBI
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)
- 臭い (Odor)
- 1 %。フローラル · ジプロピレングリコール中1.00%。フローラル ローズ アップル フルーティー
- においのタイプ
- 花柄
- 化粧品成分の機能
- 香料香料
- LogP
- 3.436 · 3.436 (est)
- EPAの化学物質情報
- 2 · 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (2Z)- (23726-94-5)
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
Warning
H302 (100%): 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 275 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
危険有害性情報
Regulatory Information
Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (Z)-
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)
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 InformationIMAP assessments - Damascones: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (100%)
Skin sensitisation - category 1
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
U.S. Production2023: <50,000 lb
Consumer UsesFragrance
Use Classification
Fragrance Ingredients
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
サプライヤー2 社
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
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。
関連反応
2 件
化合物ノート
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