Ethylmandelat

Ethyl mandelate

HCID 13050CAS 10606-72-1

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Grundinformationen

Standard-SMILES: CCOC(=O)C(O)c1ccccc1
InChIKey: SAXHIDRUJXPDOD-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: Ethyl mandelate
IUPAC: ethyl 2-hydroxy-2-phenylacetate
Lokaler Name: Ethylmandelat
Englischer Name: ETHYL MANDELATE
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 13
Formalladung: 0
Komplexität: 162

Experimentelle und physikochemische Eigenschaften

Vapor Pressure0.00026 [mmHg]

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

Physikochemische Eigenschaften

Schmelzpunkt: 37 °C · 37 °C
Siedepunkt: 253 · 253-255 °C(lit.)
Dichte: 1.115 g/mL · 1.115 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.512(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to lump to clear liquid
pka: 12.33 · 12.33±0.20(Predicted)
Farbe: White or Colorless to Light yellow
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 Datenbank: 774 · 774-40-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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.

Gefahrenhinweise

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%)

Regulatorische Informationen

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

Sicherheitsdaten

wgk: 2
hs_code: 2918 19 98
RTECS-Nr.: OO7397000
risk_code: 36
hazard_code: Xi
safety_code: 37/39-26
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl 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.