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Cis-Butene-1,4-Diol

CAS: 6117-80-2 | C4H8O2

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 6117-80-2
Molecular Formula: C4H8O2
Molecular Weight: 88.10600000000001 g/mol

Names and Synonyms:

Cis-Butene-1,4-Diol Common Name
(Z)-2-Buten-1,4-diol Synonym
(Z)-2-Buten-1,4-diol Synonym
(Z)-2-Butene-1,4-diol Synonym
cis-But-2-en-1,4-diol Synonym
(Z)-1,4-Dihydroxy-2-butene Synonym
cis-1,4-Dihydroxy-2-butene Synonym
cis-2-Butene-1,4-diol Synonym
(2Z)-2-Butene-1,4-diol Synonym
2-Butene-1,4-diol, cis- Synonym
2-Butene-1,4-diol, (Z)- Synonym
2-Butene-1,4-diol, (2Z)- Synonym

Identifiers:

SMILES:
OC/C=CCO
InChI:
InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Failed to fetch

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 88.11 g/mol Legacy Database
density 1.08 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Cis-Butene-1,4-diol None Legacy Database
cas-boiling-point 235 °C None Legacy Database
cas-canonical-smile OCC=CCO None Legacy Database
cas-density 1.082 g/cm3 @ Temp: 15 °C None Legacy Database
cas-inchi InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1- None Legacy Database
cas-inchi-key InChIKey=ORTVZLZNOYNASJ-UPHRSURJSA-N None Legacy Database
cas-melting-point 4 °C None Legacy Database
cas-name cis-2-Butene-1,4-diol None Legacy Database
wikipedia-name cis-Butene-1,4-diol None Legacy Database
LogP -0.47280000000000005 RDKit

Molecular

Property Value Source
Molecular Weight 88.10600000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 88.052429496 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 6 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 40.46 Ų RDKit

Molar

Property Value Source
Molar Refractivity 23.31159999999999 RDKit

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