(-)-1,2,4-Butanetriol

C₄H₁₀O₃CAS 42890-76-6106.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₁₀O₃
Molar mass: 106.12 g/mol
Exact mass: 106.0630 Da
Boiling point: 133 °C (at 0.8 Torr)
logP: -1.28Crippen estimate
Polar surface area: 60.7 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H335 May cause respiratory irritation20% of notifiers

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

42890-76-6

SMILES

OCC[C@H](O)CO

InChIKey

ARXKVVRQIIOZGF-BYPYZUCNSA-N

InChI

InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2/t4-/m0/s1

Weigh it out

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

Names and synonyms

8 names

1,2,4-Butanetriol, (2S)-
1,2,4-Butanetriol, (S)-
(2S)-1,2,4-Butanetriol
(S)-1,2,4-Butanetriol
(2S)-Butane-1,2,4-triol
(S)-(-)-Butane-1,2,4-triol
(-)-(S)-1,2,4-Butanetriol
(S)-Butan-1,2,4-triol

Work with (-)-1,2,4-Butanetriol

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.

(2R)-1,2,4-Butanetriol70005-88-8Enantiomer 1,2,4-Butanetriol3068-00-6Stereo not defined

Similar compounds

1,2,6-Hexanetriol106-69-467 % similar Polyglycerol25618-55-759 % similar Glycerol56-81-559 % similar 1,2-Pentanediol5343-92-055 % similar 1,2-Hexanediol6920-22-550 % similar 1,2-Octanediol1117-86-846 % similar 1,2-Decanediol1119-86-446 % similar 1,2-Dodecanediol1119-87-546 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diethylene glycol111-46-6 Trimethyl orthoformate149-73-5 2,2-Dimethoxyethanol30934-97-5 3-Methoxy-1,2-propanediol36887-04-4 2-(Hydroxymethyl)-1,3-propanediol4704-94-3 3-Methoxy-1,2-propanediol623-39-2

Elsewhere

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