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ETHYL MANDELATE

ETHYL MANDELATE structure

CAS No:
774-40-3
Formula:
C10H12O3
Chemical Name:
ETHYL MANDELATE
Synonyms:
Phenylhydroxyacetic acid ethyl ester;α-Hydroxybenzeneacetic acid ethyl ester;Ethyl DL-mandelate,97%;Benzeneacetic acid, a-hydroxy-, ethyl ester;ETHYL MANDELATE FOR SYNTHESIS;EthylDL-Mandelate;MANDELIC ACID ETHYL ESTER;ETHYL MANDELATE
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

clear colorless to yellowish liquid after melting

Ethyl hydroxy(phenyl)acetate is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It derives from a mandelic acid.

ETHYL MANDELATE Basic Attributes

Molecular Weight：

180.2

Exact Mass：

180.20

EC Number：

212-263-0

NSC Number：

5307

DSSTox ID：

DTXSID6057829

Color/Form：

White or Colorless to Light yellow

HScode：

2918 19 98

Characteristics

PSA：

46.5

XLogP3：

1.5

Appearance：

COLORLESS TO LIGHT YELLOW LIQUID

Density：

1.115 g/mL at 25 °C(lit.)

Melting Point：

37 °C

Boiling Point：

253-255 °C(lit.)

Flash Point：

>230 °F

Refractive Index：

n20/D1.512(lit.)

Storage Conditions：

Store below +30°C.

PKA：

12.33±0.20(Predicted)

Critical Temperature & Pressure：

Store below +30°C.

Safety Information

wgk germany：

hazard class code：

safety instructions：

37/39-26

RTECS Number：

OO7397000

Marks：

Precautionary statement(s)：

P280, P305+P351+P338, P310

Hazard Statements：

GHS Classification：

|Danger|H318 (88.37%): Causes serious eye damage [Danger Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, P310, and P337+P313|Aggregated GHS information provided by 43 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

ethyl mandelate

ETHYL MANDELATE Use and Manufacturing

Intermediate of pemoline.

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.

Computed Properties

Molecular Weight:180.20
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:180.078644241
Monoisotopic Mass:180.078644241
Topological Polar Surface Area:46.5
Heavy Atom Count:13
Complexity:162
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 774-40-3

Grade: Pharmaceutical Grade

Content: 99%

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Ethyl Mandelate

CAS No.: 774-40-3

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Content: 99%

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