cis-1,2-Cyclohexanedicarboxylic acid

C8H12O4CAS 610-09-3172.18 g/mol

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OHOOHO
Carboxylic acid

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
Melting point
191 °C
Boiling point
130–132 °C (at 9 Torr)
logP
0.96Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
610-09-3
SMILES
O=C(O)[C@H]1CCCC[C@H]1C(=O)O
InChIKey
QSAWQNUELGIYBC-OLQVQODUNA-N
InChI
InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+

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

Names and synonyms

6 names
  • 1,2-Cyclohexanedicarboxylic acid, (1R,2S)-rel-
  • 1,2-Cyclohexanedicarboxylic acid, cis-
  • Rel-(1R,2S)-1,2-Cyclohexanedicarboxylic acid
  • cis-Hexahydrophthalic acid
  • NSC 57637
  • cis-1,2-Cyclohexanedioic acid

Work with cis-1,2-Cyclohexanedicarboxylic 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.

1,2-Cyclohexanedicarboxylic acid1687-30-5Stereo not defined (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0Diastereomer (1R,2R)-(-)-1,2-Cyclohexanedicarboxylic acid46022-05-3Diastereomer

Similar compounds

trans-1,2-Cyclopentanedicarboxylic acid1461-97-889 % similar (±)-trans-1,2-Cyclobutanedicarboxylic acid1124-13-678 % similar 2-Hydroxycyclohexanecarboxylic acid609-69-870 % similar Cyclopentanecarboxylic acid3400-45-162 % similar Cycloheptanecarboxylic acid1460-16-859 % similar Cyclohexanecarboxylic acid26764-36-359 % similar Cycloundecanecarboxylic acid831-67-459 % similar Cyclohexanecarboxylic acid98-89-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,4-Cyclohexanedicarboxylic acid1076-97-7 Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 cis-1,3-Cyclohexanedicarboxylic acid2305-31-9 cis-1,4-Diacetoxy-2-butene25260-60-0 (3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-2

Elsewhere

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