(±)-3-Methyladipic acid

C₇H₁₂O₄CAS 3058-01-3160.17 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid

Properties

Molecular formula: C₇H₁₂O₄
Molar mass: 160.17 g/mol
Exact mass: 160.0736 Da
Melting point: 101 °C
Boiling point: 220–222 °C (at 18 Torr)
logP: 0.96Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 5

Identifiers

CAS number

3058-01-3

SMILES

CC(CCC(=O)O)CC(=O)O

InChIKey

SYEOWUNSTUDKGM-UHFFFAOYSA-N

InChI

InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)

Weigh it out

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

Names and synonyms

7 names

Hexanedioic acid, 3-methyl-
Adipic acid, β-methyl-
3-Methylhexanedioic acid
β-Methyladipic acid
3-Methyladipic acid
NSC 22069
3-Methyl-1,6-Hexanedioic acid

Work with (±)-3-Methyladipic 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

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 1-Methyl 2,2-dimethylbutanedioate32980-26-0

Elsewhere

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