chempirical

2-Methylheptanoic acid

C8H16O2CAS 1188-02-9144.21 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
Density
0.9122 g/mL (at 20 °C)
Boiling point
121–122 °C (at 13 Torr)
logP
2.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
5

Identifiers

CAS number
1188-02-9
SMILES
CCCCCC(C)C(=O)O
InChIKey
NKBWMBRPILTCRD-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

Weigh it out

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

Names and synonyms

3 names
  • Heptanoic acid, 2-methyl-
  • α-Methylheptanoic acid
  • (±)-2-Methylheptanoic acid

Work with 2-Methylheptanoic 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-Methylhexanoic acid4536-23-688 % similar 2-Methylvaleric acid97-61-074 % similar 2-Hexyldecanoic acid25354-97-663 % similar 2-Hexadecylpropanedioic acid4371-64-663 % similar 2-Hydroxyhexadecanoic acid10067-06-859 % similar 2-Aminoheptanoic acid1115-90-859 % similar 2-Hydroxytetradecanoic acid2507-55-359 % similar 2-Hydroxyoctanoic acid617-73-259 % 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 Ethyl hexanoate123-66-0

Elsewhere

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