(1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate

C9H16O3CAS 110928-44-4172.22 g/mol

Open in Covalent MOL file
OOOH
AlcoholEster

Properties

Molecular formula
C9H16O3
Molar mass
172.22 g/mol
Exact mass
172.1099 Da
logP
0.96Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
110928-44-4
SMILES
COC(=O)C1CCC(CC1)CO
InChIKey
KOGYKIDJFOMAOF-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8,10H,2-6H2,1H3

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Names and synonyms

1 names
  • Cyclohexanecarboxylic acid, 4-(hydroxymethyl)-, methyl ester

Work with (1R,4R)-Methyl 4-(hydroxymethyl)cyclohexanecarboxylate

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

Similar compounds

Methyl cyclopropanecarboxylate2868-37-369 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-269 % similar Dimethyl 1,4-cyclohexanedicarboxylate94-60-069 % similar Methyl 4-hydroxycyclohexanecarboxylate17449-76-261 % similar Methyl 4-hydroxycyclohexanecarboxylate6125-57-161 % similar trans-4-(Methoxycarbonyl)cyclohexanecarboxylic acid15177-67-059 % similar 1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-159 % similar Methyl cyclopentanecarboxylate4630-80-259 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl tetrahydropyran-4-ylacetate103260-44-2 Ethyl α-isopropylacetoacetate1522-46-9 Ethyl pivaloylacetate17094-34-7 Ethyl 4-hydroxycyclohexanecarboxylate17159-80-7 Butyl levulinate2052-15-5 trans-Ethyl 4-hydroxycyclohexanecarboxylate3618-04-0 (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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