Ethyl mandelate
Basic information
- CAS
10606-72-1- Standard SMILES
CCOC(=O)C(O)c1ccccc1- InChIKey
SAXHIDRUJXPDOD-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Overview
Ethyl hydroxy(phenyl)acetate is the ethyl ester of mandelic acid. It is an ethyl ester and a secondary alcohol. It is functionally related to a mandelic acid.
Names & identifiers
- Preferred name
- Ethyl mandelate
- IUPAC
- ethyl 2-hydroxy-2-phenylacetate
- English name
- Ethyl (R)-(-)-mandelate
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
ETHYL MANDELATE774-40-3Ethyl phenylglycolateMandelic acid, ethyl esterMandelsaeureaethylesterDTXSID6057829NSC-5307Benzeneacetic acid, alpha-hydroxy-, ethyl esterDTXCID7031618HB863RG3P8(+-)-Ethyl mandelateRefChem:596255
Show more names
ETHYL D-MANDELATEETHYL D-(-)-MANDELATE(R)-(-)-Ethyl MandelatezR{-(-)-Ethyl mandelateEthylD-(-)-Mandelate>Ethyl (R)-(-)-mandelate(R)-(-)-MANDELIC ACID ETHYL(R)-MANDELIC ACID ETHYL ESTER_x000D_Ethyl (R)-(-)-Mandelate
CHEBI:78407212-263-0ethyl 2-hydroxy-2-phenylacetate4358-88-7DL-MANDELIC ACID ETHYL ESTEREthyl dl-mandelate(+)-Ethyl MandelateEthyl hydroxy(phenyl)acetate
Database identifiers
- 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
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Esters, Other
LogP1.53
Vapor Pressure0.00026 [mmHg]
Physical DescriptionMelting point = 35 deg C; [ChemIDplus] Colorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 33 · 33-34 °C(lit.)
- Boiling point
- 103 · 103-105 °C2 mm Hg(lit.)
- alpha
- -134 ° · -134°(21℃, c=3, CHCl3)
- Density
- 1.127 · 1.1270
- refractive index
- -137.5 ° · -137.5 ° (C=1, CHCl3)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Store at room temperature
- form
- powder to lump
- pka
- 12.33 · 12.33±0.20(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H318 (86.4%): Causes serious eye damage [Danger 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.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
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%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2918190090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: The (2R)-enantiomer of ethyl hydroxy(phenyl)acetate.
Related reactions
9 records
Compound notes
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