chempirical

1,4-Benzenedipropanoic acid

C12H14O4CAS 4251-21-2222.24 g/mol

Open in Covalent MOL file
OHOOOH
Carboxylic acid

Properties

Molecular formula
C12H14O4
Molar mass
222.24 g/mol
Exact mass
222.0892 Da
Melting point
228–230 °C
logP
1.72Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
6

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
4251-21-2
SMILES
O=C(O)CCc1ccc(CCC(=O)O)cc1
InChIKey
DFOCUWFSRVQSNI-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

4 names
  • p-Benzenedipropionic acid
  • p-Phenylenedipropionic acid
  • 1,4-Benzenedipropionic acid
  • 1,4-Phenylenedipropionic acid

Work with 1,4-Benzenedipropanoic 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

Phloretic acid501-97-379 % similar Phenylpropanoic acid501-52-078 % similar 3-(P-Tolyl)propionic acid1505-50-676 % similar 3-(4-Iodophenyl)propionic acid1643-29-476 % similar 3-(4-Bromophenyl)propionic acid1643-30-776 % similar 3-(4-Chlorophenyl)propanoic acid2019-34-376 % similar 3-(4-Aminophenyl)propionic acid2393-17-176 % similar 3-(4-Fluorophenyl)propionic acid459-31-476 % similar

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

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Vanillin isobutyrate20665-85-4 5-tert-Butylisophthalic acid2359-09-3 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6

Elsewhere

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