1,2,3,4,5,6-Cyclohexanehexacarboxylic acid

C₁₂H₁₂O₁₂CAS 2216-84-4348.22 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₂H₁₂O₁₂
Molar mass: 348.22 g/mol
Exact mass: 348.0329 Da
Melting point: 222–224 °C
logP: -1.80Crippen estimate
Polar surface area: 223.8 Å²
H-bond donors / acceptors: 6 / 6
Rotatable bonds: 6

Hazards

Warning

H315 Causes skin irritation93.3% of notifiers
H319 Causes serious eye irritation93.3% of notifiers
H335 May cause respiratory irritation86.7% of notifiers

Aggregated from 15 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2216-84-4

SMILES

O=C(O)C1C(C(=O)O)C(C(=O)O)C(C(=O)O)C(C(=O)O)C1C(=O)O

InChIKey

DTGRIEIJTWNZQF-UHFFFAOYSA-N

InChI

InChI=1S/C12H12O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h1-6H,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)

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

Names and synonyms

1 names

Hexahydromellitic acid

Work with 1,2,3,4,5,6-Cyclohexanehexacarboxylic 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

Similar compounds

Rel-(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetracarboxylic acid3786-91-258 % similar DL-Tartaric acid133-37-953 % similar D-Tartaric acid147-71-753 % similar 2,3-Dihydroxybutanedioic acid526-83-053 % similar Glyoxylic acid monohydrate563-96-253 % similar Tartronic acid80-69-353 % similar Tartaric acid87-69-453 % similar 5-Norbornene-2-endo,3-exo-dicarboxylic acid1200-88-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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