α-(2-メチルプロピリデン)ベンゼンアセトアルデヒド
4-Methyl-2-phenyl-2-pentenal
基本情報
- CAS
26643-91-4- 標準SMILES
CC(C)/C=C(\C=O)c1ccccc1- InChIKey
ULRYRAHIBWLZKC-XYOKQWHBSA-N- 分子式
- C12H14O
- 平均分子量
- 174.24 g/mol
- 単同位体質量
- 174.10446507
概要
(2Z)-4-Methyl-2-phenyl-2-pentenal is a member of phenylacetaldehydes.
名称と識別子
- 優先名称
- 4-Methyl-2-phenyl-2-pentenal
- IUPAC
- (Z)-4-methyl-2-phenylpent-2-enal
- 現地名
- α-(2-メチルプロピリデン)ベンゼンアセトアルデヒド
- 英語名
- 4-Methyl-2-phenyl-2-pentenal
- 分子式
- C12H14O
- 分子量
- 174.24
名称と別名
4-Methyl-2-phenyl-2-pentenalFEMA No. 32002-Pentenal, 4-methyl-2-phenyl-26643-91-4ZJ4E916A4U(2Z)-4-methyl-2-phenylpent-2-enalBenzeneacetaldehyde, alpha-(2-methylpropylidene)-DTXSID80865311RefChem:525150DTXCID208137352-PHENYL-4-METHYLPENT-2-ENAL247-869-4
名称をさらに表示
4-メチル-2-フェニル-2-ペンテナール2-フェニル-4-メチル-2-ペンテナールα-(2-メチルプロピリデン)ベンゼンアセトアルデヒド4-メチル-2-フェニル-2-ペンテナ-ルFEMA 3200Benzeneacetaldehyde, α-(2-methylpropylidene)-Benzeneacetaldehyde, .alpha.-(2-methylpropylidene)-ULRYRAHIBWLZKC-UHFFFAOYSA-N4-METHYL-2-PHENYLPENT-2-ENAL2-Phenyl-4-methyl-2-pentenal(E)-4-Methyl-2-phenylpent-2-enal
4-Methyl-2-phenyl-2-penteralalpha-IsobutylidenebenzeneacetaldehydeUNII-ZJ4E916A4Ualpha-(2-Methylpropylidene)benzeneacetaldehydeEINECS 247-869-4(2Z)-4-Methyl-2-phenyl-2-pentenal4-Methyl-2-phenyl-2-penteral (natural)1474032-26-2
データベース識別子
- CAS
26643-91-4- PubChem CID
- 5363896
- ChEBI
CHEBI:177615- UNII
- 4ME89LKG9F
- EC Number
- 247-869-4
- Nikkaji
- J121.847F
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 3
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 185
実験および物理化学的性質
FragrancesFragrance Ingredient (4-Methyl-2-phenyl-2-pentenal) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.980-0.986
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
82.00 to 87.00 °C. @ 0.70 mm Hg
96 °C (0.7 mm Hg)
Refractive Index1.533-1.539
Physical DescriptionColourless to slightly yellow liquid; Cocoa-like aroma
物理化学的性質
- 沸点
- 96 °C0.7 · 96 °C0.7 mm Hg(lit.)
- 比重(密度)
- 0.983 g/mL · 0.983 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.536(lit.)
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 65.7% (88 of 134) of all reports.
Warning
H315 (34.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 134 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzeneacetaldehyde, .alpha.-(2-methylpropylidene)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetaldehyde, .alpha.-(2-methylpropylidene)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetaldehyde, .alpha.-(2-methylpropylidene)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (34.3%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetaldehyde, .alpha.-(2-methylpropylidene)-: ACTIVE
応用分野
説明4-Methyl-2-phenyl-2-pentenal has a cocoa aroma. It is often used in chocolate and cocoα-type flavors. May be prepared by aldolic condensation of the corresponding aldehydes in the presence of a basic catalyst.
天然物の起源Reported found in baked and fried potato, peppermint oil, cocoa, black tea, roasted filberts, potato chips, sesame seed and malt
調製方法
製造方法By aldolic condensation of the corresponding aldehydes in the presence of a basic catalyst
上流・下流製品情報
上流原料
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