4-Methylphenyl acetate (HCID 8797)

名称と識別子

優先名称: 4-Methylphenyl acetate
IUPAC: (4-methylphenyl) acetate
現地名: 酢酸p-トリル
英語名: P-TOLYL ACETATE
分子式: C9H10O2
分子量: 150.17

名称と別名

p-Tolyl acetatep-Cresyl acetate140-39-6Acetic acid, 4-methylphenyl esterNarceol4-Methylphenyl acetatep-AcetoxytolueneCresyl acetateParacresyl acetateAcetic acid, p-tolyl esterFEMA No. 307342I5PWW20C

名称をさらに表示

酢酸p-トリル4-メチルベンゾイックAC1-メチル-4-アセトキシベンゼンクレジルアセタートp-トリル=アセタート1-アセトキシ-4-メチルベンゼン酢酸(4-メチルフェニル)ナルセオール4-メチルフェノールアセタートp-トリルアセタートp-クレシルアセタートp-クレジルアセタート酢酸p-クレシル酢酸p-クレジルp-クレゾールアセタート酢酸4-メチルフェニルp-クレゾール=アセタート酢酸p-メチルフェニルp－クレジルアセテ-トｐアセトキシトルエンFEMA 30734-METHYL PHENYL ACETATEnarcelop-cresylp-Tolylacetatp-Toylacetatep-cresolacetate

NSC-43244NSC-65594para-cresyl acetateRefChem:858038205-413-14-Tolyl acetatep-Cresol acetate4-Acetoxytoluene

データベース識別子

CAS: 140-39-6
PubChem CID: 8797
DTXSID: DTXSID0046567
ChEMBL: CHEMBL501246
ChEBI: CHEBI:9627
UNII: 42I5PWW20C
EC Number: 205-413-1
Nikkaji: J3.631E

物性

構造計算による物性

XLogP: 2.1
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 134

実験および物理化学的性質

LogP2.11

Density1.044-1.052

Solubility · 2 件

slightly soluble in water; soluble in oils

miscible (in ethanol)

Boiling Point · 2 件

208.00 to 212.00 °C. @ 760.00 mm Hg

208-212 °C

Vapor Pressure0.16 [mmHg]

Refractive Index1.499-1.503

物理化学的性質

融点: 48.5 °C · 48.5 °C
沸点: 210 · 210-211 °C(lit.)
比重(密度): 1.047 g/mL · 1.047 g/mL at 25 °C(lit.)
蒸気圧: 21.864 Pa · 21.864Pa at 25℃
屈折率: 20 · n20/D 1.501(lit.)
FEMA: 3073 · 3073 | P-TOLYL ACETATE
闪点: 194 °F · 194 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Insoluble in water
外見: powder to lump to clear liquid
比重: 1.052 · 1.052 (20/4℃)
色: White or Colorless to Almost white or Almost colorless
臭い (Odor): 1 %。水仙フェノール動物 · ジプロピレングリコール中1.00%。水仙フェノール動物
においのタイプ: 花柄
水溶解度: 1.195 g/L · 1.195g/L at 25℃
JECFA Number: 699 · 699
化粧品成分の機能: 香料
InChI: 1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
InChIKey: CDJJKTLOZJAGIZ-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(C)cc1
LogP: 2.11 at · 2.11 at 25℃
CAS データベース: 140 · 140-39-6(CAS DataBase Reference)
NISTの化学物質情報: 4 · Acetic acid, 4-methylphenyl ester(140-39-6)
EPAの化学物質情報: 4 · Acetic acid, 4-methylphenyl ester (140-39-6)

化学的性質

化学的特性p-Tolyl acetate has a strong, floral odor (narcissus) with a characteristic honey-like flavor

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1855 reports by companies from 2 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 Information · 5 件

Chemical: Acetic acid, 4-methylphenyl ester

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

2004/129/EC

Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18821

Acetic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Acetic acid, 4-methylphenyl ester: Human health tier I assessment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

法規制情報

Regulatory Information · 5 件

Chemical: Acetic acid, 4-methylphenyl ester

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

2004/129/EC

Status: Cease Manufacture Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18821

Acetic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 2
tsca: TSCA listed
rtecs: AJ7570000
ridadr: NA 1993 / PGIII
毒性: The acute oral LD50 in rats was reported as 1.9 (1.12-3.23) g/kg (Denine, 1973). The acute dermal LD50 in rabbits was reported as 2.1 (1.24-3.57) g/kg (Denine, 1973).
hs_code: 2915.39.3500
risk_code: 22-36/37/38
化審法: (3)-632, (3)-644
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: 3
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

UsesUsed as a flavoring agent; [FDA]

Household ProductsInformation on 2 consumer products that contain Cresyl Acetate in the following categories is provided:；• Auto Products；• Commercial / Institutional

Use Classification · 4 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationAcetic acid, 4-methylphenyl ester: ACTIVE

応用分野 · 4 件

用途有機合成原料。

天然物の起源Reported as a constituent of the essential oils of wallflower, cananga and ylang-ylang.

使用Perfumery, flavoring.

一般的な説明The Fries rearrangement of p-tolyl acetate has been investigated using the H-form of various zeolites as catalysts. Mechanism of photo-Fries rearrangement of p-tolyl acetate has been studied.

調製方法

製造方法By acetylation of p-cresol.

上流・下流製品情報

上流原料

p-クレゾール 1,1'-Biphenyl, 2,2'-dimethoxy-5,5'-dimethyl-4-メチル-1-(ベンジルオキシ)ベンゼン 1-(トリメチルシリル)-4-メチルベンゼン臭化アセチル 4'-メチルアセトフェノン carbon monoxide アセチルクロリドヨードメタン酢酸ビニル (モノマー)4-メトキシトルエン

下流製品

4-ヒドロキシ-6-メチルクマリン酢酸 o-トリル 4-アセトキシ安息香酸 Acetamide,N-[2-(4-aminophenyl)ethyl]-

サプライヤー50 社

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酢酸p-トリル

基本情報