Methyl 4-hydroxycyclohexanecarboxylate

C8H14O3CAS 17449-76-2158.20 g/mol

Open in Covalent MOL file
OOOH
AlcoholEster

Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Boiling point
80–100 °C (at 1 Torr)
logP
0.71Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 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
17449-76-2
SMILES
COC(=O)C1CCC(O)CC1
InChIKey
HYDYVXROZHFTGB-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-11-8(10)6-2-4-7(9)5-3-6/h6-7,9H,2-5H2,1H3

Weigh it out

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

Names and synonyms

2 names
  • Cyclohexanecarboxylic acid, 4-hydroxy-, methyl ester
  • 4-Hydroxycyclohexanecarboxylic acid methyl ester

Work with Methyl 4-hydroxycyclohexanecarboxylate

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.

Methyl 4-hydroxycyclohexanecarboxylate6125-57-1

Similar compounds

Methyl cyclopropanecarboxylate2868-37-375 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-275 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-075 % similar Methyl 3-hydroxycyclobutanecarboxylate4934-99-068 % similar trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid15177-67-063 % similar 1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-163 % similar Methyl cyclopentanecarboxylate4630-80-263 % similar Cyclobutanecarboxylic acid methyl ester765-85-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Butyric anhydride106-31-0 Ethyl 5-oxohexanoate13984-57-1 tert-Butyl acetoacetate1694-31-1 1,4-Dioxa-spiro[4.5]decan-8-ol22428-87-1 Ethoxyethyl methacrylate2370-63-0 Ethyl 3-oxohexanoate3249-68-1 Methyl 3-oxoheptanoate39815-78-6 Methyl 4,4-dimethyl-3-oxopentanoate55107-14-7

Elsewhere

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