tert-Butyl 4-hydroxybutanoate

C8H16O3CAS 59854-12-5160.21 g/mol

Open in Covalent MOL file
OOOH
AlcoholEster

Properties

Molecular formula
C8H16O3
Molar mass
160.21 g/mol
Exact mass
160.1099 Da
logP
1.10Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
59854-12-5
SMILES
CC(C)(C)OC(=O)CCCO
InChIKey
RXGFTUPFXKYRMW-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O3/c1-8(2,3)11-7(10)5-4-6-9/h9H,4-6H2,1-3H3

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Names and synonyms

1 names
  • tert-Butyl 4-hydroxybutyrate

Work with tert-Butyl 4-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

Similar compounds

tert-Butyl 3-(2-hydroxyethoxy)propanoate671802-00-966 % similar tert-Butyl 3-(2-(2-hydroxyethoxy)ethoxy)propanoate133803-81-364 % similar tert-Butyl 12-hydroxy-4 7 10-trioxa-186020-66-664 % similar Ho-peg10-tbu778596-26-264 % similar 1,1-Dimethylethyl 4-bromobutanoate110661-91-161 % similar 20-(tert-Butoxy)-20-oxoicosanoic acid683239-16-961 % similar 18-(tert-Butoxy)-18-oxooctadecanoic acid843666-40-061 % similar 15-(tert-Butoxy)-15-oxopentadecanoic acid905302-42-361 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Butoxyethanol acetate112-07-2 Butyl (2S)-2-hydroxybutanoate132513-51-0 Isoamyl lactate19329-89-6 (±)-Ethyl 3-hydroxyhexanoate2305-25-1 Ethyl 6-hydroxyhexanoate5299-60-5 Hydroxycaprylic acid617-73-2

Elsewhere

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