4-フェニル-3-ブテン-2-オール

4-Phenyl-3-buten-2-ol, (3E)-

HCID 5369489

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 17488-65-2
標準SMILES: CC(O)/C=C/c1ccccc1
InChIKey: ZIJWGEHOVHJHKB-BQYQJAHWSA-N
分子式: C10H12O
平均分子量: 148.2 g/mol
単同位体質量: 148.088815

概要

4-Phenyl-3-buten-2-ol is a phenylpropanoid.

名称と識別子

優先名称: 4-Phenyl-3-buten-2-ol, (3E)-
IUPAC: (E)-4-phenylbut-3-en-2-ol
現地名: 4-フェニル-3-ブテン-2-オール
英語名: 4-phenyl-3-buten-2-ol
分子式: C10H12O
分子量: 148.2

名称と別名

36004-04-3(3E)-4-Phenyl-3-buten-2-ol(E)-4-Phenyl-3-buten-2-ol3-Buten-2-ol, 4-phenyl-, (E)-trans-4-Phenyl-3-buten-2-olFEMA No. 2880, E-trans-3-Hydroxy-1-phenyl-1-butene4-Phenyl-3-buten-2-ol, (3E)-UNII-X6586VX5Q93-Buten-2-ol, 4-phenyl-, (3E)-X6586VX5Q9RefChem:198767

名称をさらに表示

4-フェニル-3-ブテン-2-オール1-メチル-3-フェニル-2-プロペン-1-オールスチリルメチルカルビノール1-フェニル-1-ブテン-3-オール1-スチリルエタノール4-phenylbut-3-en-2-ol1-StyrylethanolStyrylmethylcarbinol1-Phenyl-1-buten-3-olLabetalol Impurity 323-Buten-2-ol, 4-phenyl-3-Hydroxy-1-phenyl-1-butene1-Methyl-3-phenyl-2-propene-1-ol

(E)-4-phenylbut-3-en-2-ol4-Phenyl-3-buten-2-ol17488-65-2Methyl styryl carbinolNS00012864UNII-IIV76T367HFEMA No. 28801-Methyl-3-phenylallyl alcohol

データベース識別子

CAS: 17488-65-2、36004-04-3
PubChem CID: 5369489
DTXSID: DTXSID201377210
ChEBI: CHEBI:190782
UNII: X6586VX5Q9
EC Number: 241-501-6
Nikkaji: J28.644C、J474.277J

物性

構造計算による物性

XLogP: 2.1
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 123

実験および物理化学的性質

FragrancesFragrance Ingredient (4-Phenyl-3-buten-2-ol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.006-1.012

Solubility · 2 件

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point140 °C (12 mm Hg)

Refractive Index1.558-1.567

物理化学的性質

融点: 39 · 39-41℃
沸点: 269 ℃ · 269℃ (760 Torr)
比重(密度): 1.023 · 1.023±0.06 g/cm3 (20 ºC 760 Torr)
屈折率: 1.5726 · 1.5726 (589.3 nm 20℃)
FEMA: 2880 · 2880 | 4-PHENYL-3-BUTEN-2-OL
闪点: 122 ℃ · 122℃ (760 Torr)
貯蔵温度: Refrigerator
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 14.68 · 14.68±0.20(Predicted)
色: ホワイトからオフホワイト
臭い (Odor): 100 %で。甘いフルーティーフローラルバルサム · 100.00%で。甘いフルーティーフローラルバルサム
においのタイプ: 花柄
JECFA Number: 819 · 819
LogP: 2.04 · 2.04
EPAの化学物質情報: 3 · 3-Buten-2-ol, 4-phenyl- (17488-65-2)

化学的性質

化学的特性4-Phenyl-3-buten-2-ol has a characteristic sweet, mild, fruity, balsamic, floral odor.

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.

Not Classified

Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: 3-Buten-2-ol, 4-phenyl-

3-Buten-2-ol, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

安全データ

tsca: TSCA listed

化学と産業

用途と製造

IFRA Fragrance Standards · 6 件

4-Phenyl-3-buten-2-ol

3-Buten-2-ol, 4-phenyl-; 4-Phenylbut-3-en-2-ol; Methyl styryl carbinol

IFRA_STD_198.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information3-Buten-2-ol, 4-phenyl-: ACTIVE

Restriction Limits in the Finished Product (%) · 6 件

0.22 [Products applied to the lips]

0.066 [Products applied to the axillae]

1.3 [Products applied to the face/body using fingertips]

1.2 [Products related to fine fragrances]

0.32 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.32 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

応用分野 · 1 件

使用4-Phenyl-3-buten-2-ol can be used as reagent/reactant for rhodium-catalyzed dynamic kinetic enantio-, chemo- and regioselective allylation of phenols/naphthols/hydroxypyridines with allylic carbonates. It can also be used in biological study for comparative study on quality of soy sauce produced from whole soybeans and defatted soybeans.