2,2-Dimethyl-4-pentenoic acid

C7H12O2CAS 16386-93-9128.17 g/mol

Open in Covalent MOL file
OOH
AlkeneCarboxylic acid

Properties

Molecular formula
C7H12O2
Molar mass
128.17 g/mol
Exact mass
128.0837 Da
Boiling point
103–105 °C (at 10 Torr)
logP
1.67Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
16386-93-9
SMILES
C=CCC(C)(C)C(=O)O
InChIKey
BGUAPYRHJPWVEM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)

Weigh it out

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

Names and synonyms

2 names
  • 4-Pentenoic acid, 2,2-dimethyl-
  • 2,2-Dimethylpent-4-enoic acid

Work with 2,2-Dimethyl-4-pentenoic 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

(2R)-2-Amino-2-methyl-4-pentenoic acid96886-56-559 % similar 2,2,6,6-Tetramethylpimelic acid2941-45-952 % similar Hydroxypivalic acid4835-90-952 % similar 2,2-Dimethylbutanoic acid595-37-952 % similar Beta-Chloropivalic acid13511-38-150 % similar 2,2-Dimethylpentanoic acid1185-39-348 % similar 2,2-Dimethylsuccinic acid597-43-348 % similar 2,2-Dimethylglutaric acid681-57-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,3-Diethoxy-1-propyne10160-87-9 2-Ethoxy-3,4-dihydro-2H-pyran103-75-3 γ-Heptalactone105-21-5 Isobutyl acrylate106-63-8 6-Heptenoic acid1119-60-4 Cyclopentaneacetic acid1123-00-8 Prenyl acetate1191-16-8 2,2-Dimethyltetrahydropyran-4-one1194-16-7

Elsewhere

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