chempirical

4-Methyloctanoic acid

C9H18O2CAS 54947-74-9158.24 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C9H18O2
Molar mass
158.24 g/mol
Exact mass
158.1307 Da
Density
0.0915 g/mL (at 20 °C)
Melting point
110.5–111.5 °C
Boiling point
140–142 °C (at 10 Torr)
logP
2.68Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
6

Identifiers

CAS number
54947-74-9
SMILES
CCCCC(C)CCC(=O)O
InChIKey
LEGGANXCVQPIAI-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

Weigh it out

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

Names and synonyms

3 names
  • Octanoic acid, 4-methyl-
  • 4-Methylcaprylic acid
  • Hircinoic acid

Work with 4-Methyloctanoic 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

4-Methylnonanoic acid45019-28-190 % similar 4-Ethyloctanoic acid16493-80-462 % similar (±)-3-Methyladipic acid3058-01-361 % similar Valeric acid109-52-459 % similar Caproic acid142-62-157 % similar Pentadecylic acid1002-84-255 % similar Enanthic acid111-14-855 % similar Undecylic acid112-37-855 % similar

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

Same formula

Isoamyl butyrate106-27-4 Ethyl heptanoate106-30-9 Butyl isovalerate109-19-3 Methyl octanoate111-11-5 Pelargonic acid112-05-0 Heptyl acetate112-06-1 (±)-Butyl 2-methylbutanoate15706-73-7 4-Methyl-2-pentyl-1,3-dioxolane1599-49-1

Elsewhere

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