Acetylenedicarboxylic acid

C₄H₂O₄CAS 142-45-0114.06 g/mol

Open in Covalent MOL file

Alkyne Carboxylic acid

Properties

Molecular formula: C₄H₂O₄
Molar mass: 114.06 g/mol
Exact mass: 113.9953 Da
Melting point: 193–194 °C
logP: -0.84Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed95.8% of notifiers
H311 Toxic in contact with skin10.4% of notifiers
H314 Causes severe skin burns and eye damage12.5% of notifiers
H315 Causes skin irritation87.5% of notifiers
H319 Causes serious eye irritation87.5% of notifiers
H335 May cause respiratory irritation89.6% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

142-45-0

SMILES

O=C(O)C#CC(=O)O

InChIKey

YTIVTFGABIZHHX-UHFFFAOYSA-N

InChI

InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

Weigh it out

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

Names and synonyms

5 names

2-Butynedioic acid
Butynedioic acid
2-Butyne-1,4-dioic acid
NSC 1903
NSC 631597

Reactions

Acetylenedicarboxylic acidproduct

Work with Acetylenedicarboxylic acid

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.

Monopotassium acetylenedicarboxylate928-04-1Salt

Similar compounds

Tetrolic acid590-93-261 % similar 3-(Trimethylsilyl)propiolic acid5683-31-852 % similar Propiolic acid471-25-050 % similar 2-Hexynoic acid764-33-048 % similar Phenylpropiolic acid637-44-546 % similar 2-Octynoic acid5663-96-742 % similar Oxalic acid144-62-731 % similar

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

Same formula

Squaric acid2892-51-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia