Monomethyl adipate

C₇H₁₂O₄CAS 627-91-8160.17 g/mol

Open in Covalent MOL file

Carboxylic acid Ester

Properties

Molecular formula: C₇H₁₂O₄
Molar mass: 160.17 g/mol
Exact mass: 160.0736 Da
Density: 1.127 g/mL (at 20 °C)
Melting point: 9 °C
Boiling point: 70–75 °C (at 3 Torr)
logP: 0.80Crippen estimate
Polar surface area: 63.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 5

Identifiers

CAS number

627-91-8

SMILES

COC(=O)CCCCC(=O)O

InChIKey

UOBSVARXACCLLH-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)

Weigh it out

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

Names and synonyms

13 names · show all

Hexanedioic acid, 1-methyl ester
6-Methoxy-6-oxohexanoic acid
Adipic acid, monomethyl ester
Hexanedioic acid, monomethyl ester
Adipic acid, methyl ester
Methyl adipate
Methyl hydrogen adipate
Methyl hemiadipate
Methyl 5-carboxypentanoate
Monomethyl 1,6-hexanedioate
5-Carbomethoxypentanoic acid
NSC 55113
NSC 9389

Work with Monomethyl adipate

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

Monomethyl azelate2104-19-096 % similar 1-Methyl octanedioate3946-32-596 % similar Monomethyl sebacate818-88-296 % similar Monomethyl glutarate1501-27-596 % similar Monomethyl succinate3878-55-577 % similar Dimethyl adipate627-93-071 % similar Dimethyl sebacate106-79-668 % similar 1,12-Dimethyl dodecanedioate1731-79-968 % similar

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

Same formula

Diethyl malonate105-53-3 Monoethyl glutarate1070-62-8 Pimelic acid111-16-0 Dimethyl glutarate1119-40-0 2-Methoxyethyl 3-oxobutanoate22502-03-0 1,3-Dimethyl 2-ethylpropanedioate26717-67-9 Poly(glyceryl methacrylate)28474-30-8 (±)-3-Methyladipic acid3058-01-3

Elsewhere

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