酢酸p-トリル
4-Methylphenyl acetate
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基本情報
- CAS
140-39-6- 標準SMILES
CC(=O)Oc1ccc(C)cc1- InChIKey
CDJJKTLOZJAGIZ-UHFFFAOYSA-N- 分子式
- C9H10O2
- 平均分子量
- 150.17 g/mol
- 単同位体質量
- 150.06807956
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補完中
- XLogP
- 2.1
- 極性表面積
- 26.3 Ų
- 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
slightly soluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
208.00 to 212.00 °C. @ 760.00 mm Hg
208-212 °C
Vapor Pressure0.16 [mmHg]
Refractive Index1.499-1.503
Physical Description
Colorless liquid; [Sigma-Aldrich MSDS]
Clear, colourless liquid, strong floral odour
Kovats Retention Index
1142；1146；1135.9；1136.5；1151；1142；1142.4；1146；1150；1150
1171.4；1166
1670；1722.3；1722.9；1741；1684；1700；1700；1713.7
物理化学的性質
- 融点
- 48.5 °C · 48.5 °C
- 沸点
- 210 · 210-211 °C(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
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
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
Chemical: Acetic acid, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
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
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationAcetic acid, 4-methylphenyl ester: ACTIVE
応用分野
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
関連反応
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