L-(+)-Mandelic acid ethyl ester

C10H12O3CAS 13704-09-1180.20 g/mol

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OOHO
AlcoholEster

Properties

Molecular formula
C10H12O3
Molar mass
180.20 g/mol
Exact mass
180.0786 Da
logP
1.28Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
13704-09-1
SMILES
CCOC(=O)[C@H](C1=CC=CC=C1)O
InChIKey
SAXHIDRUJXPDOD-VIFPVBQESA-N
InChI
InChI=1S/C10H12O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3/t9-/m0/s1

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Names and synonyms

1 names
  • Ethyl mandelate, (S)-

Work with L-(+)-Mandelic acid ethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-Ethyl mandelate10606-72-1Enantiomer (±)-Ethyl mandelate4358-88-7Stereo not defined (±)-Ethyl mandelate774-40-3Stereo not defined

Similar compounds

Diethyl phenylmalonate83-13-668 % similar Benzyl (2S)-hydroxy(phenyl)acetate62173-99-367 % similar Benzyl (2R)-hydroxy(phenyl)acetate97415-09-367 % similar Ethyl α-chlorobenzeneacetate4773-33-564 % similar Methyl (R)-(-)-mandelate20698-91-363 % similar Methyl (2S)-2-hydroxy-2-phenylacetate21210-43-563 % similar (+-)-Methyl mandelate4358-87-663 % similar Ethyl α-bromobenzeneacetate2882-19-162 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-(+)-2-Benzyloxypropionic acid100836-85-9 Anisyl acetate104-21-2 3-(3-Methoxyphenyl)propionic acid10516-71-9 3-Ethoxy-4-methoxybenzaldehyde1131-52-8 3,4-Dimethoxyacetophenone1131-62-0 2',5'-Dimethoxyacetophenone1201-38-3 4-Ethoxy-3-methoxybenzaldehyde120-25-2

Elsewhere

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