Ethyl mandelate (HCID 13050)

名称と識別子

優先名称: Ethyl mandelate
IUPAC: ethyl 2-hydroxy-2-phenylacetate
現地名: 2-ヒドロキシ-2-フェニル酢酸エチル
英語名: ETHYL MANDELATE
分子式: C10H12O3
分子量: 180.2

名称と別名

ETHYL MANDELATE774-40-3Ethyl phenylglycolateMandelic acid, ethyl esterMandelsaeureaethylesterDTXSID6057829Benzeneacetic acid, alpha-hydroxy-, ethyl esterNSC-5307HB863RG3P8DTXCID7031618(+-)-Ethyl mandelateRefChem:596255

名称をさらに表示

ヒドロキシ(フェニル)酢酸エチルフェニル(ヒドロキシ)酢酸エチルフェニルグリコール酸エチル2-ヒドロキシ-2-フェニル酢酸エチルα-ヒドロキシベンゼン酢酸エチル2-フェニル-2-ヒドロキシ酢酸エチルヒドロキシフェニル酢酸エチルマンデル酸エチルフェニルヒドロキシ酢酸エチルMandelate ethylDL-ETHYL MANDELATE(±)-Ethyl mandelateETHYL MANDELATE 97%EthylDL-Mandelate>ETHYL PHENYLGLYCOLATEEthyl DL-mandelate,97%l-hydroxyphenylacetate

CHEBI:78407212-263-0ethyl 2-hydroxy-2-phenylacetate4358-88-7DL-MANDELIC ACID ETHYL ESTER(+)-Ethyl MandelateEthyl dl-mandelateEthyl hydroxy(phenyl)acetate

データベース識別子

CAS: 10606-72-1、4358-88-7、774-40-3
PubChem CID: 13050
DTXSID: DTXSID6057829
ChEMBL: CHEMBL165662
ChEBI: CHEBI:38750
UNII: HB863RG3P8
EC Number: 212-263-0、610-127-9
Nikkaji: J48.639F

物性

構造計算による物性

XLogP: 1.5
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 162

実験および物理化学的性質

Vapor Pressure0.00026 [mmHg]

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

物理化学的性質

融点: 37 °C · 37 °C
沸点: 253 · 253-255 °C(lit.)
比重(密度): 1.115 g/mL · 1.115 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.512(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: soluble in Methanol
外見: powder to lump to clear liquid
酸解離定数(Pka): 12.33 · 12.33±0.20(Predicted)
色: White or Colorless to Light yellow
凝固点: 23 to · 23.0 to 27.0 ℃
InChI: InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKey: SAXHIDRUJXPDOD-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(C1=CC=CC=C1)O
CAS データベース: 774 · 774-40-3(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to yellowish liquid after melting

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

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

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

Hazard Classes and CategoriesEye Dam. 1 (86.4%)；Eye Irrit. 2 (13.6%)

法規制情報

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

安全データ

wgk: 2
rtecs: OO7397000
hs_code: 2918 19 98
risk_code: 36
化審法: (3)-3841
hazard_code: Xi
safety_code: 37/39-26
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用Ethyl Mandelate is used as a reagent in the synthesis of several organic compounds including that of volatile methylsiloxanes which have the potential to be a more environmentally sustainable alternative as solvents in chemical synthesis to non-polar organic solvents. It was found to act as a substrate for (S)-mandelate dehydrogenase which is a flavin mononucleotide dependent enzyme that oxidises (S)-mandelate to benzoylformate.