Methyl (+)-3-hydroxybutanoate

C₅H₁₀O₃CAS 53562-86-0118.13 g/mol

Open in Covalent MOL file

Alcohol Ester

Properties

Molecular formula: C₅H₁₀O₃
Molar mass: 118.13 g/mol
Exact mass: 118.0630 Da
Density: 1.0524 g/mL (at 25 °C)
Boiling point: 70–72 °C (at 17 Torr)
logP: -0.07Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation85.7% of notifiers
H318 Causes serious eye damage71.4% of notifiers
H319 Causes serious eye irritation14.3% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

53562-86-0

SMILES

COC(=O)C[C@H](C)O

InChIKey

LDLDJEAVRNAEBW-BYPYZUCNSA-N

InChI

InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names

Methyl 3-hydroxybutyrate, (S)-
Butanoic acid, 3-hydroxy-, methyl ester, (3S)-
Butanoic acid, 3-hydroxy-, methyl ester, (S)-
Methyl (S)-3-hydroxybutyrate
(S)-Methyl 3-hydroxybutanoate
(S)-3-Hydroxybutanoic acid methyl ester
(+)-(3S)-3-Hydroxybutanoic acid methyl ester
(3S)-3-Hydroxybutanoic acid methyl ester
(S)-3-Hydroxybutyric acid methyl ester

Work with Methyl (+)-3-hydroxybutanoate

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 (-)-3-hydroxybutyrate3976-69-0Enantiomer

Similar compounds

1,5-Dimethyl 3-hydroxypentanedioate7250-55-763 % similar Ethyl (3R)-3-hydroxybutanoate24915-95-560 % similar Ethyl 3-hydroxybutyrate35608-64-160 % similar Ethyl 3-hydroxybutyrate5405-41-460 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-460 % similar Dimethyl 3-methylglutarate19013-37-759 % similar Methyl isovalerate556-24-159 % similar (3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate1208313-97-658 % 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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