2-フェニル-5-メチル-2-ヘキセナール

5-Methyl-2-phenylhex-2-enal

HCID 576026
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基本情報

CAS
21834-92-4
標準SMILES
CC(C)CC=C(C=O)c1ccccc1
InChIKey
YURDCJXYOLERLO-UHFFFAOYSA-N
分子式
C13H16O
平均分子量
188.26 g/mol
単同位体質量
188.12011513

名称と識別子

優先名称
5-Methyl-2-phenylhex-2-enal
IUPAC
5-methyl-2-phenylhex-2-enal
現地名
2-フェニル-5-メチル-2-ヘキセナール
英語名
Cocal
分子式
C13H16O
分子量
188.27

名称と別名

5-Methyl-2-phenylhex-2-enalRefChem:5370445-methyl-2-phenyl-hex-2-enalSCHEMBL891499CHEMBL3188243YURDCJXYOLERLO-UHFFFAOYSA-NAKOS025243420CID 576026M1997NS00012976NS00084373α-(3-メチルブチリデン)ベンゼンアセトアルデヒド
名称をさらに表示
5-メチル-2-フェニル-2-ヘキセナール2-フェニル-5-メチル-2-ヘキセナール5-メチル-2-フェニル-2-ヘキセナ-ル5-メチル-2-フェニルヘキス-2-エナール5-メチル-2-フェニル-2-ヘキサナール5-メチル-2-フェニルヘキサ-2-エナール5-METHYL-2-PHENYL-2-HEXENAL2-PHENYL-5-METHYL-2-HEXENALkekaquanFEMA 3199Cocal Aldehyde(E)-5-Methyl-2-phenylhex-2-enal(Z)-5-methyl-2-phenylhex-2-enalBenzeneacetaldehyde, α-(3-methylbutylidene)-Cocal

データベース識別子

CAS
21834-92-4
PubChem CID
576026
DTXSID
DTXSID9047419
ChEMBL
CHEMBL3188243
EC Number
244-602-3

物性

構造計算による物性

XLogP
3.4
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
4
重原子数
14

実験および物理化学的性質

Density0.970-0.976
Solubility · 2 件

Soluble in oils; Insoluble in water

Soluble (in ethanol)

Boiling Point96-100 °C (0.7 mm Hg)
Refractive Index1.531-1.536
Physical DescriptionColourless to slightly yellow liquid; Cocoa-like aroma

物理化学的性質

沸点
97 · 97-99°C 0,7mm
比重(密度)
0.973 g/mL · 0.973 g/mL at 25 °C(lit.)
蒸気密度
1 · >1 (vs air)
屈折率
20 · n20/D 1.534(lit.)
FEMA
3199 · 3199 | 5-METHYL-2-PHENYL-2-HEXENAL
闪点
230 °F · >230 °F

化学的性質

化学的特性5-Methyl-2-phenyl-2-hexenal has a cocoa aroma. It is used in chocolate and cocoa-type flavors

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H317 (97%): May cause an allergic skin reaction [Warning Sensitization, Skin]

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

Aggregated GHS information provided per 1491 reports by companies from 6 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesSkin Sens. 1 (97%)

法規制情報

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

安全データ

wgk
3
tsca
TSCA listed
hs_code
29122990
risk_code
36/38
消防法
危-4-3-III
hazard_code
Xi

化学と産業

用途と製造

Use ClassificationFlavoring Agents -> JECFA Flavorings Index
応用分野 · 3 件

説明5-Methyl-2-phenyl-2-hexenal has a cocoa aroma. It is often used in chocolate and cocoα-type flavors. May be prepared from phenyl acetaldehyde and isopropyl acetaldehyde by aldolic condensation.

天然物の起源Reported found in the neutral volatile fraction of roasted peanuts, in peppermint oil, pork liver, cocoa, tea, roasted filberts, sesame seed, malt, wort and cocoa liquor

使用5-Methyl-2-phenyl-2-hexenal is a major volatile compound found in fermented flour paste.

調製方法

製造方法From phenyl acetaldehyde and isopropyl acetaldehyde by aldolic condensation

上流・下流製品情報

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]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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