Penta-1,4-diyn-3-ol

C₅H₄OCAS 56598-53-980.09 g/mol

Open in Covalent MOL file

Alcohol Alkyne

Properties

Molecular formula: C₅H₄O
Molar mass: 80.09 g/mol
Exact mass: 80.0262 Da
logP: -0.39Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

56598-53-9

SMILES

C#CC(C#C)O

InChIKey

BKDYPNZJRPEUEI-UHFFFAOYSA-N

InChI

InChI=1S/C5H4O/c1-3-5(6)4-2/h1-2,5-6H

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.54 (t, J = 2.6 Hz, 1H), 2.49 (d, J = 2.6 Hz, 2H), 2.00 (br s, 1H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 82.0, 73.9, 54.2.

[M + H]+

[M + H]+ Calcd for C5H5O 81.0335

[M + Na]+

[M + Na]+ Calcd for C5H4NaO 103.0154

[M − H]−

[M − H]− Calcd for C5H3O 79.0189

Elemental analysis

Anal. Calcd for C5H4O: C, 74.99; H, 5.03.

Weigh it out

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

Names and synonyms

1 name

1,4-Pentadiyn-3-ol

Work with Penta-1,4-diyn-3-ol

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

3-Butyn-2-ol2028-63-942 % similar (S)-(-)-1-Butyn-3-ol2914-69-442 % similar (+)-1-Butyn-3-ol42969-65-342 % similar 3-Butyn-2-ol65337-13-542 % similar 1-Pentyn-3-ol4187-86-436 % similar 1-Hexyn-3-ol105-31-733 % similar 3-Methylbut-1-yne598-23-233 % similar Cyclopropylacetylene6746-94-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook