HCID13050

Ethyl mandelate

ethyl 2-hydroxy-2-phenylacetate

C10H12O3180.2 g/molCAS 10606-72-1

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: CCOC(=O)C(O)c1ccccc1
InChIKey: SAXHIDRUJXPDOD-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
单同位素质量: 180.07864424

COMPUTED

结构计算性质

已同步

XLogP: 1.5
极性表面积: 46.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 4
重原子: 13
形式电荷: 0
复杂度: 162

PROPERTIES

实验与物化性质

来源：PubChem

Vapor Pressure

0.00026 [mmHg]

Physical Description

Melting point = 35 deg C; [ChemIDplus] Colorless liquid; [Alfa Aesar MSDS]

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H318 (86.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (13.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

来源：PubChem

Regulatory Information

Ethyl mandelate: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary

A severe eye irritant; [RTECS] A strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and Categories

Eye Dam. 1 (86.4%)；Eye Irrit. 2 (13.6%)

REGULATORY

法规信息

来源：PubChem

Regulatory Information

Ethyl mandelate: Does not have an individual approval but may be used under an appropriate group standard

ALIASES

名称与别名

共 71 条

ETHYL MANDELATE774-40-3Ethyl phenylglycolateMandelic acid, ethyl esterMandelsaeureaethylesterDTXSID6057829Benzeneacetic acid, alpha-hydroxy-, ethyl esterNSC-5307HB863RG3P8DTXCID7031618(+-)-Ethyl mandelateRefChem:596255CHEBI:78407212-263-0ethyl 2-hydroxy-2-phenylacetate4358-88-7DL-MANDELIC ACID ETHYL ESTER(+)-Ethyl MandelateEthyl dl-mandelateEthyl hydroxy(phenyl)acetate

REACTIONS

参与反应

9 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

查看

uspto-grants-2011_01 · 10.6084/m9.figshare.5104873.v1 · US07863025B2

查看

uspto-grants-2010_04 · 10.6084/m9.figshare.5104873.v1 · US07696136B2

查看

Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

查看

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

查看

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

查看

uspto-grants-2015_01 · 10.6084/m9.figshare.5104873.v1 · US08936922B2

查看

uspto-grants-2004_08 · 10.6084/m9.figshare.5104873.v1 · US06777576B2

查看