1,4-Cyclohexanedicarboxylic acid

C8H12O4CAS 1076-97-7172.18 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C8H12O4
Molar mass
172.18 g/mol
Exact mass
172.0736 Da
Melting point
67 °C
logP
0.96Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 391 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
1076-97-7
SMILES
O=C(O)C1CCC(C(=O)O)CC1
InChIKey
PXGZQGDTEZPERC-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

Weigh it out

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

Names and synonyms

5 names
  • 1,4-Benzenedicarboxylic acid, hexahydro-
  • Hexahydroterephthalic acid
  • 1,4-Dicarboxycyclohexane
  • 1,4-CHDA-HP
  • Rikacid CHDA

Work with 1,4-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.

1,4-Cyclohexanedicarboxylic acid619-81-8Defined stereoisomer trans-1,4-Cyclohexanedicarboxylic acid619-82-9Defined stereoisomer

Similar compounds

Cyclopropanecarboxylic acid1759-53-1100 % similar Cyclopentanecarboxylic acid3400-45-178 % similar Cyclobutanecarboxylic acid3721-95-778 % similar 1,3-Cyclopentanedicarboxylic acid4056-78-478 % similar 4-Hydroxycyclohexanecarboxylic acid17419-81-775 % similar trans-4-Hydroxycyclohexanecarboxylic acid3685-22-175 % similar trans-4-Hydroxycyclohexanecarboxylic acid3685-26-575 % similar Cycloheptanecarboxylic acid1460-16-874 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2,4-dioxohexanoate13246-52-1 Diethyl maleate141-05-9 1,2-Cyclohexanedicarboxylic acid1687-30-5 cis-1,3-Cyclohexanedicarboxylic acid2305-31-9 (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0 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 Diethyl methylidenemalonate3377-20-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook