uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07091342B2
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IDENTITY
结构与身份
- 标准SMILES
- CC(=O)Oc1ccc(C)cc1
- InChIKey
- CDJJKTLOZJAGIZ-UHFFFAOYSA-N
- 分子式
- C9H10O2
- 平均分子量
- 150.17 g/mol
- 单同位素质量
- 150.06807956
COMPUTED
结构计算性质
- XLogP
- 2.1
- 极性表面积
- 26.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 2
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 134
PROPERTIES
实验与物化性质
LogP
2.11
Density
1.044-1.052
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 Pressure
0.16 [mmHg]
Refractive Index
1.499-1.503
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
GHS
GHS分类
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.
HAZARDS
危害信息
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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 Information
IMAP assessments - Acetic acid, 4-methylphenyl ester: Human health tier I assessment
Hazards Summary
Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Acute Tox. 4 (100%)
REGULATORY
法规信息
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
PHARMACOLOGY
药理信息
Cellular Locations
Cytoplasm；Extracellular
USES
用途与制造
Uses
Used as a flavoring agent; [FDA]
Household Products
Information 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 Information
Acetic acid, 4-methylphenyl ester: ACTIVE
ALIASES
名称与别名
p-Tolyl acetatep-Cresyl acetate140-39-6Acetic acid, 4-methylphenyl esterNarceol4-Methylphenyl acetatep-AcetoxytolueneCresyl acetateParacresyl acetateAcetic acid, p-tolyl esterFEMA No. 307342I5PWW20CNSC-43244NSC-65594para-cresyl acetateRefChem:858038205-413-14-Tolyl acetatep-Cresol acetate4-Acetoxytoluene
REACTIONS
参与反应
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