chempirical

2,2-Dimethylhexanoic acid

C8H16O2CAS 813-72-9144.21 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C8H16O2
Molar mass
144.21 g/mol
Exact mass
144.1150 Da
logP
2.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
813-72-9
SMILES
CCCCC(C)(C)C(=O)O
InChIKey
YTTWDTVYXAEAJA-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)

Weigh it out

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Work with 2,2-Dimethylhexanoic 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

2,2-Dimethylnonanoic acid14250-75-085 % similar 2,2-Dimethylpentanoic acid1185-39-377 % similar 2,2,6,6-Tetramethylpimelic acid2941-45-976 % similar 2,2,14,14-Tetramethyl-8-oxopentadecanedioic acid413624-71-259 % similar 2,2-Dimethylbutanoic acid595-37-957 % similar ETC 1002738606-46-756 % similar 2,2-Dimethylglutaric acid681-57-255 % similar Dipropylmalonic acid1636-27-752 % similar

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

Same formula

2-Ethylbutyl acetate10031-87-5 Cyclohexanedimethanol105-08-8 Isoamyl propionate105-68-0 1,1-Diethoxy-2-butene10602-34-3 Methyl heptanoate106-73-0 4-Methyl-2-pentyl acetate108-84-9 Butyl butyrate109-21-7 2-Methylheptanoic acid1188-02-9

Elsewhere

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