1,3-Cyclohexanedicarboxylic acid

C8H12O4CAS 3971-31-1172.18 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
188 °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 40 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
3971-31-1
SMILES
O=C(O)C1CCCC(C(=O)O)C1
InChIKey
XBZSBBLNHFMTEB-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)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
  • Isophthalic acid, hexahydro-
  • 1,3-Benzenedicarboxylic acid, hexahydro-
  • 3-Carboxycyclohexanecarboxylic acid
  • Hexahydroisophthalic acid
  • Cyclohexan-1,3-dicarboxylic acid

Work with 1,3-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.

cis-1,3-Cyclohexanedicarboxylic acid2305-31-9Defined stereoisomer

Similar compounds

Cyclobutanecarboxylic acid3721-95-780 % similar 1,3-Cyclopentanedicarboxylic acid4056-78-480 % similar 3-Hydroxycyclohexanecarboxylic acid606488-94-272 % similar Cyclopentanecarboxylic acid3400-45-171 % similar 3-Aminocyclohexanecarboxylic acid25912-50-969 % similar rac-(1R,3S)-3-Aminocyclohexane-1-carboxylic acid81131-40-069 % similar Cycloheptanecarboxylic acid1460-16-868 % similar Cyclohexanecarboxylic acid26764-36-368 % 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 1,2-Cyclohexanedicarboxylic acid1687-30-5 (±)-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

Elsewhere

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