trans-2-Butene-1,4-diol

C4H8O2CAS 821-11-488.11 g/mol

Open in Covalent MOL file
HOOH
AlcoholAlkene

Properties

Molecular formula
C4H8O2
Molar mass
88.11 g/mol
Exact mass
88.0524 Da
Density
1.0687 g/mL (at 20 °C)
Melting point
25 °C
Boiling point
131 °C
logP
-0.47Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number
821-11-4
SMILES
OC/C=C/CO
InChIKey
ORTVZLZNOYNASJ-OWOJBTEDSA-N
InChI
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+

Weigh it out

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

Names and synonyms

8 names
  • 2-Butene-1,4-diol, (2E)-
  • 2-Butene-1,4-diol, (E)-
  • 2-Butene-1,4-diol, trans-
  • (2E)-2-Butene-1,4-diol
  • (E)-2-Butene-1,4-diol
  • Penitricin C
  • (2E)-But-2-ene-1,4-diol
  • trans-2-Buten-1,4-diol

Work with trans-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 Boiling point under vacuumAt any pressure, from its normal boiling point 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.

cis-Butene-1,4-diol6117-80-2Stereo not defined 2-Butene-1,4-diol110-64-5Stereo not defined

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

Elsewhere

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