chempirical

3-Methyl-heptanoic acid

C8H16O2CAS 53663-30-2144.21 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
5

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
53663-30-2
SMILES
CCCCC(C)CC(=O)O
InChIKey
DVESMWJFKVAFSP-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-3-4-5-7(2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

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Names and synonyms

4 names
  • 3-Methylheptanoic acid
  • 3-Methylheptanoicacid
  • Hex-2-yl acetic acid
  • d-3-Methylheptanoic acid

Reactions

Work with 3-Methyl-heptanoic 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-Methyloctanoic acid54947-74-971 % similar 4-Methylnonanoic acid45019-28-164 % similar (+-)-3-Methyladipic acid3058-01-363 % similar 3-Methylglutaric acid626-51-763 % similar 3-Methylpentanoic acid105-43-160 % similar (S)-3-Methyl-pentanoic acid1730-92-360 % similar (R)-3-Hydroxytetradecanoic acid28715-21-154 % similar Citronellic acid502-47-653 % 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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