Aconitic anhydride

C₆H₄O₅CAS 6318-55-4156.09 g/mol

Open in Covalent MOL file

Acid anhydride Alkene Carboxylic acid

Properties

Molecular formula: C₆H₄O₅
Molar mass: 156.09 g/mol
Exact mass: 156.0059 Da
logP: -0.53Crippen estimate
Polar surface area: 80.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

6318-55-4

SMILES

O=C(O)CC1=CC(=O)OC1=O

InChIKey

GVJRTUUUJYMTNQ-UHFFFAOYSA-N

InChI

InChI=1S/C6H4O5/c7-4(8)1-3-2-5(9)11-6(3)10/h2H,1H2,(H,7,8)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 6.27 (s, 1H), 3.15 (s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 164.9, 164.9, 149.1, 129.4, 37.3.

[M + H]+

[M + H]+ Calcd for C6H5O5 157.0131

[M + Na]+

[M + Na]+ Calcd for C6H4NaO5 178.9951

[M − H]−

[M − H]− Calcd for C6H3O5 154.9986

Elemental analysis

Anal. Calcd for C6H4O5: C, 46.17; H, 2.58.

Weigh it out

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

Names and synonyms

10 names

3-Furanacetic acid, 2,5-dihydro-2,5-dioxo-
1-Propene-1,2,3-tricarboxylic acid, cyclic 1,2-anhydride
1-Propene-1,2,3-tricarboxylic acid, 1,2-anhydride
2,5-Dihydro-2,5-dioxo-3-furanacetic acid
cis-Aconitic acid anhydride
cis-Aconitic anhydride
Aconityl anhydride
NSC 31662
(2,5-Dioxo-2,5-dihydrofuran-3-yl)acetic acid
2-(2,5-Dioxo-2,5-dihydrofuran-3-yl)acetic acid

Work with Aconitic anhydride

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-Bromo-2,5-furandione5926-51-244 % similar trans-Aconitic acid4023-65-842 % similar Aconitic acid499-12-742 % similar cis-Aconitic acid585-84-242 % similar Malonic acid141-82-241 % similar Citraconic anhydrides616-02-439 % similar Acetonedicarboxylic acid542-05-237 % similar Trifluoromethylmaleic anhydride700-27-636 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Furandicarboxylic acid3238-40-2

Elsewhere

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