4-Hydroxycyclohexanecarboxylic acid

C₇H₁₂O₃CAS 17419-81-7144.17 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₇H₁₂O₃
Molar mass: 144.17 g/mol
Exact mass: 144.0786 Da
Melting point: 120 °C
logP: 0.62Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation66.7% of notifiers
H318 Causes serious eye damage33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

17419-81-7

SMILES

O=C(O)C1CCC(O)CC1

InChIKey

HCFRWBBJISAZNK-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

Weigh it out

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

Names and synonyms

3 names

Cyclohexanecarboxylic acid, 4-hydroxy-
4-Hydroxycyclohexane-1-carboxylic acid
4-Hydroxycyclohexylcarboxylic acid

Work with 4-Hydroxycyclohexanecarboxylic 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.

trans-4-Hydroxycyclohexanecarboxylic acid3685-26-5Defined stereoisomer trans-4-Hydroxycyclohexanecarboxylic acid3685-22-1

Similar compounds

1,4-Cyclohexanedicarboxylic acid1076-97-775 % similar Cyclopropanecarboxylic acid1759-53-175 % similar 1,4-Cyclohexanedicarboxylic acid619-81-875 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-975 % similar 3-Hydroxycyclobutanecarboxylic acid194788-10-863 % similar Cyclopentanecarboxylic acid3400-45-161 % similar Cyclobutanecarboxylic acid3721-95-761 % similar 1,3-Cyclopentanedicarboxylic acid4056-78-461 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl 3-ethoxy-2-propenoate1001-26-9 Methyl tetrahydropyran-4-carboxylate110238-91-0 4-(2-Hydroxypropoxy)-2-butyn-1-ol1606-79-7 Ethyl tetrahydrofuroate16874-34-3 Methyl tetrahydropyran-3-carboxylate18729-20-9 Ethyl 3-methyl-2-oxobutanoate20201-24-5 Butyl pyruvate20279-44-1 2H-Pyran-4-carboxylicacid,tetrahydro-4-methyl-(9ci)233276-38-5

Elsewhere

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