Isooctanoic acid

C₈H₁₆O₂CAS 25103-52-0144.21 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₈H₁₆O₂
Molar mass: 144.21 g/mol
Exact mass: 144.1150 Da
Melting point: 0 °C
logP: 2.29Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed91.2% of notifiers
H319 Causes serious eye irritation88.2% of notifiers

Aggregated from 34 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number

25103-52-0

SMILES

CC(C)CCCCC(=O)O

InChIKey

OEOIWYCWCDBOPA-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

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

Names and synonyms

3 names

Isooctylic acid
Cekanoic C8 acid
Cekanoic 8 acid

Work with Isooctanoic 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

Isononanoic acid26896-18-496 % similar Isostearic acid2724-58-596 % similar 5-Methylhexanoic acid628-46-688 % similar Isopropyl triisostearoyl titanate61417-49-074 % similar 4-Methylpentanoic acid646-07-172 % similar Adipic acid124-04-961 % similar Pimelic acid111-16-058 % similar Sebacic acid111-20-658 % 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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