chempirical

2-Octynoic acid

C8H12O2CAS 5663-96-7140.18 g/mol

Open in Covalent MOL file
OOH
AlkyneCarboxylic acid

Properties

Molecular formula
C8H12O2
Molar mass
140.18 g/mol
Exact mass
140.0837 Da
Melting point
4 °C
Boiling point
114 °C (at 5 Torr)
logP
1.65Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
5663-96-7
SMILES
CCCCCC#CC(=O)O
InChIKey
BQDKCWCMDBMLEH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

3 names
  • 2-Octyn-1-oic acid
  • Pentylpropiolic acid
  • NSC 75855

Work with 2-Octynoic 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-Hexynoic acid764-33-074 % similar Methyl 2-octynoate111-12-653 % similar Ethyl 2-octynoate10519-20-751 % similar Methyl 2-nonynoate111-80-851 % similar Ethyl 2-nonynoate10031-92-250 % similar 10,12-Pentacosadiynoic acid66990-32-750 % similar 5,8,11-Eicosatriynoic acid13488-22-749 % similar 5-Dodecyne19780-12-246 % similar

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

Same formula

Vinylcyclohexene dioxide106-87-6 Dimedone126-81-8 1-Cyclohexenyl acetate1424-22-2 2,4-Hexadienyl acetate1516-17-2 1-Cyclohexene-1-acetic acid18294-87-6 Methyl 1-cyclohexene-1-carboxylate18448-47-0 Ethyl cyclopent-3-enecarboxylate21622-01-5 Ethyl sorbate2396-84-1

Elsewhere

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