3-Benzyl-3-methylpentanoic acid

C₁₃H₁₈O₂CAS 53663-16-4206.28 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₃H₁₈O₂
Molar mass: 206.28 g/mol
Exact mass: 206.1307 Da
logP: 3.12Crippen estimate
Polar surface area: 37.3 Å²
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

53663-16-4

SMILES

CCC(C)(CC1=CC=CC=C1)CC(=O)O

InChIKey

VVENADADKLAPPZ-UHFFFAOYSA-N

InChI

InChI=1S/C13H18O2/c1-3-13(2,10-12(14)15)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,14,15)

Weigh it out

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

Names and synonyms

1 names

3-Benzyl-3-methyl-pentanoic acid

Reactions

3-BENZYL-3-METHYLPENTANOIC ACID (Valeric acid, 3-benzyl-3-methyl-)product

Work with 3-Benzyl-3-methylpentanoic 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

3-Ethyl-3-methylpentanedioic acid5345-01-762 % similar 3,3,3-Triphenylpropionic acid900-91-446 % similar Phenylacetic acid103-82-246 % similar Phenylpropanoic acid501-52-045 % similar DL-α-Methylphenylalanine1132-26-944 % similar Alpha-Methyl-D-phenylalanine17350-84-444 % similar α-Methyl-L-phenylalanine23239-35-244 % similar 4-Phenylbutyric acid1821-12-144 % similar

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

Same formula

Isoamyl phenylacetate102-19-2 1-Adamantylacrylate121601-93-2 Phenylethyl isovalerate140-26-1 4′-Hydroxyheptanophenone14392-72-4 Ibuprofen15687-27-1 Tricyclodecenyl propionate17511-60-3 4-Hexylbenzoic acid21643-38-9 Phenylethyl 2-methylbutyrate24817-51-4

Elsewhere

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