2-Butene-1,4-diol

C₄H₈O₂CAS 110-64-588.11 g/mol

Open in Covalent MOL file

Alcohol Alkene

Properties

Molecular formula: C₄H₈O₂
Molar mass: 88.11 g/mol
Exact mass: 88.0524 Da
Density: 1.067–1.074 g/mL
Melting point: 7 °C
Boiling point: 141–149 °C (at 20 Torr)
Flash point: 128 °C
logP: -0.47Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation91.3% of notifiers
H319 Causes serious eye irritation89.1% of notifiers
H335 May cause respiratory irritation84.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

110-64-5

SMILES

OCC=CCO

InChIKey

ORTVZLZNOYNASJ-UHFFFAOYSA-N

InChI

InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2

Weigh it out

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

Names and synonyms

4 names

1,4-Dihydroxy-2-butene
NSC 1260
NSC 976
1,4-Dihydroxybutene

Work with 2-Butene-1,4-diol

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.

trans-2-Butene-1,4-diol821-11-4Defined stereoisomer cis-Butene-1,4-diol6117-80-2

Similar compounds

cis-2-Penten-1-ol1576-95-060 % similar Crotyl alcohol6117-91-557 % similar cis-2-Hexen-1-ol928-94-953 % similar 2-Hexen-1-ol928-95-053 % similar 2-Heptenol33467-76-447 % similar 2,4-Hexadien-1-ol111-28-447 % similar (2E,4E)-2,4-Hexadien-1-ol17102-64-647 % similar (E)-2-Octen-1-ol18409-17-145 % similar

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

Same formula

3-Hydroxybutanal107-89-1 Butyric acid107-92-6 Propyl formate110-74-7 1,4-Dioxane123-91-1 Ethyl acetate141-78-6 1,4-Dioxane-D817647-74-4 2-Methylene-1,3-propanediol3513-81-3 3-Hydroxytetrahydrofuran453-20-3

Elsewhere

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