Ethyl 4-hydroxycyclohexanecarboxylate

C9H16O3CAS 17159-80-7172.22 g/mol

Open in Covalent MOL file
OOOH
AlcoholEster

Properties

Molecular formula
C9H16O3
Molar mass
172.22 g/mol
Exact mass
172.1099 Da
Density
1.0667 g/mL (at 20 °C)
Boiling point
136 °C (at 8 Torr)
logP
1.10Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 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
17159-80-7
SMILES
CCOC(=O)C1CCC(O)CC1
InChIKey
BZKQJSLASWRDNE-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Cyclohexanecarboxylic acid, 4-hydroxy-, ethyl ester
  • Ethyl 4-hydroxycyclohexylcarboxylate
  • 4-Hydroxycyclohexanecarboxylic acid ethyl ester
  • 4-Hydroxycyclohexane-1-carboxylic acid ethyl ester
  • Ethyl 4-hydroxycyclohexane-1-carboxylate

Work with Ethyl 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.

trans-Ethyl 4-hydroxycyclohexanecarboxylate3618-04-0Defined stereoisomer

Similar compounds

Ethyl cyclopropanecarboxylate4606-07-977 % similar Ethyl cyclobutanecarboxylate14924-53-966 % similar Ethyl cyclohexanecarboxylate3289-28-963 % similar trans-4-Aminocyclohexane carboxylic acid ethyl ester1678-68-863 % similar Methyl 4-hydroxycyclohexanecarboxylate17449-76-261 % similar Methyl 4-hydroxycyclohexanecarboxylate6125-57-161 % similar Ethyl tetrahydropyran-4-carboxylate96835-17-561 % similar Ethyl isonipecotate1126-09-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl tetrahydropyran-4-ylacetate103260-44-2 (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate110928-44-4 Ethyl α-isopropylacetoacetate1522-46-9 Ethyl pivaloylacetate17094-34-7 Butyl levulinate2052-15-5 (Z)-4-[(Tetrahydro-2H-pyran-2-yl)oxy]-2-buten-1-ol57323-06-5 (Z)-3-Hexenyl lactate61931-81-5

Elsewhere

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