1,2-Cyclohexanedicarboxylic acid

C₈H₁₂O₄CAS 1687-30-5172.18 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₈H₁₂O₄
Molar mass: 172.18 g/mol
Exact mass: 172.0736 Da
Melting point: 219–220 °C
logP: 0.96Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed87.5% of notifiers
H317 May cause an allergic skin reaction12.5% of notifiers
H318 Causes serious eye damage12.5% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled12.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

1687-30-5

SMILES

O=C(O)C1CCCCC1C(=O)O

InChIKey

QSAWQNUELGIYBC-UHFFFAOYSA-N

InChI

InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(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

3 names

Hexahydrophthalic acid
1,2-Benzenedicarboxylic acid, hexahydro-
NSC 239117

Work with 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.

cis-1,2-Cyclohexanedicarboxylic acid610-09-3Defined stereoisomer (±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0Defined stereoisomer (1R,2R)-(-)-1,2-Cyclohexanedicarboxylic acid46022-05-3Defined stereoisomer

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 Diethyl methylidenemalonate3377-20-6

Elsewhere

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