Methyl (S)-(+)-3-hydroxy-2-methylpropionate

C5H10O3CAS 80657-57-4118.13 g/mol

Open in Covalent MOL file
HOOO
AlcoholEster

Properties

Molecular formula
C5H10O3
Molar mass
118.13 g/mol
Exact mass
118.0630 Da
logP
-0.21Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
80657-57-4
SMILES
C[C@@H](CO)C(=O)OC
InChIKey
ATCCIZURPPEVIZ-BYPYZUCNSA-N
InChI
InChI=1S/C5H10O3/c1-4(3-6)5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1

Weigh it out

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Names and synonyms

1 names
  • Methyl (2S)-3-hydroxy-2-methylpropanoate

Work with Methyl (S)-(+)-3-hydroxy-2-methylpropionate

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.

Methyl (2R)-3-hydroxy-2-methylpropanoate72657-23-9Enantiomer

Similar compounds

(±)-Methyl 2-methylbutanoate868-57-561 % similar Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-759 % similar (S)-(-)-3-Bromoisobutyric acid methyl ester98190-85-359 % similar Methyl 2-methylpentanoate2177-77-757 % similar Dimethyl (R)-(+)-methylsuccinate22644-27-557 % similar (S)-(-)-Methylsuccinic acid dimethyl ester63163-08-657 % similar (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate110928-44-453 % similar Methyl DL-serinate hydrochloride5619-04-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diethyl carbonate105-58-8 Ethylene glycol monomethyl ether acetate110-49-6 (S)-2-Hydroxy-3-methylbutanoic acid17407-55-5 Methyl alpha-hydroxyisobutyrate2110-78-3 3,3-Bisz-(hydroxymethyl)-oxetane2754-18-9 (±)-2-Hydroxy-2-methylbutyric acid3739-30-8 Methyl 3-methoxypropionate3852-09-3 Ethyl 2-methoxyacetate3938-96-3

Elsewhere

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