Tetrahydropyranyl-4-acetic acid

C₇H₁₂O₃CAS 85064-61-5144.17 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₇H₁₂O₃
Molar mass: 144.17 g/mol
Exact mass: 144.0786 Da
logP: 0.89Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage20% of notifiers
H315 Causes skin irritation80% of notifiers
H318 Causes serious eye damage20% of notifiers
H319 Causes serious eye irritation60% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

85064-61-5

SMILES

C1COCCC1CC(=O)O

InChIKey

PBXYNWPYMVWJAH-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)

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Names and synonyms

1 names

Tetrahydropyran-4-ylacetic acid

Work with Tetrahydropyranyl-4-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

Cyclopropylacetic acid5239-82-770 % similar Cyclopentaneacetic acid1123-00-864 % similar Cyclohexaneacetic acid5292-21-762 % similar 3,6,9-Trioxaundecanedioic acid13887-98-448 % similar 4-Morpholineacetic acid3235-69-647 % similar 3-Isobutylglutaric acid75143-89-447 % similar Ethyl tetrahydropyran-4-ylacetate103260-44-245 % similar 3-Piperidineacetic acid74494-52-345 % 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 4-Hydroxycyclohexanecarboxylic acid17419-81-7 Methyl tetrahydropyran-3-carboxylate18729-20-9 Ethyl 3-methyl-2-oxobutanoate20201-24-5 Butyl pyruvate20279-44-1

Elsewhere

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