2-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]acetic acid

C₁₂H₂₂O₃CAS 40248-63-3214.30 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₂₂O₃
Molar mass: 214.30 g/mol
Exact mass: 214.1569 Da
Melting point: 54 °C
Boiling point: 112–115 °C (at 0.3 Torr)
logP: 2.55Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4
Stereocentres: S, R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 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

40248-63-3

SMILES

CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)O

InChIKey

CILPHQCEVYJUDN-OUAUKWLOSA-N

InChI

InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)/t9-,10+,11-/m1/s1

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Names and synonyms

6 names

Acetic acid, 2-[[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-
Acetic acid, [[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-, [1R-(1α,2β,5α)]-
Acetic acid, [[(1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-
l-Menthoxyacetic acid
(-)-Menthoxyacetic acid
Menthyloxy acetic acid

Reactions

l-MENTHOXYACETIC ACID (Acetic acid, (menthyloxy)-, l-)product

Work with 2-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]acetic 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

Similar compounds

(-)-Menthoxyacetyl chloride15356-62-465 % similar Succinic acid menthol monoester77341-67-463 % similar Menthyl acetate16409-45-354 % similar Menthyl acetate2623-23-654 % similar (±)-Menthyl acetate89-48-554 % similar (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate111969-64-353 % similar (-)-Menthyl chloroformate14602-86-952 % similar (+)-Menthyl chloroformate7635-54-352 % similar

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

Same formula

Bis(3-ethyl-3-oxetanylmethyl) ether18934-00-4 n-Caproic anhydride2051-49-2 Ethyl 2-acetyloctanoate29214-60-6 Trimethylolpropane diallyl ether682-09-7

Elsewhere

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