chempirical

2,2-Dimethyl-4-phenylbutanoic acid

C12H16O2CAS 4374-44-1192.26 g/mol

Open in Covalent MOL file
OHO
Carboxylic acid

Properties

Molecular formula
C12H16O2
Molar mass
192.26 g/mol
Exact mass
192.1150 Da
logP
2.73Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

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
4374-44-1
SMILES
CC(C)(CCC1=CC=CC=C1)C(=O)O
InChIKey
GMOZKMQQJYBLTL-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O2/c1-12(2,11(13)14)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,13,14)

Weigh it out

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

Names and synonyms

4 names
  • 2,2-Dimethyl-4-phenyl-butanoic acid
  • Alpha,alpha-Dimethylbenzenebutanoic acid
  • 2,2-Dimethyl-4-phenylbutanoicacid
  • 2,2-Dimethyl-4-phenyl-butyric acid

Work with 2,2-Dimethyl-4-phenylbutanoic 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

2,2-Dimethylpentanoic acid1185-39-358 % similar 2,2,6,6-Tetramethylpimelic acid2941-45-957 % similar DL-α-Methylphenylalanine1132-26-951 % similar Alpha-Methyl-D-phenylalanine17350-84-451 % similar α-Methyl-L-phenylalanine23239-35-251 % similar 2,2-Dimethylglutaric acid681-57-250 % similar 2,2-Dimethylhexanoic acid813-72-950 % similar 2-Methyl-4-phenyl-2-butanol103-05-948 % similar

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

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

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