2-Hexynoic acid

C₆H₈O₂CAS 764-33-0112.13 g/mol

Open in Covalent MOL file

Alkyne Carboxylic acid

Properties

Molecular formula: C₆H₈O₂
Molar mass: 112.13 g/mol
Exact mass: 112.0524 Da
Melting point: 27 °C
Boiling point: 119–120 °C (at 16 Torr)
logP: 0.87Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

764-33-0

SMILES

CCCC#CC(=O)O

InChIKey

AKYAUBWOTZJUBI-UHFFFAOYSA-N

InChI

InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)

Weigh it out

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

Work with 2-Hexynoic 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-Octynoic acid5663-96-774 % similar 4-Octyne1942-45-643 % similar 3-Heptyn-1-ol14916-79-139 % similar 2-Hexyn-1-ol764-60-339 % similar 3-Heptyne2586-89-237 % similar 2-Hexyne764-35-237 % similar Methyl 2-octynoate111-12-636 % similar Methyl 2-nonynoate111-80-835 % similar

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

Same formula

3,4-Dihydro-2H-pyran-2-carboxaldehyde100-73-2 Sorbic acid110-44-1 2,5-Dimethyl-3(2H)furanone14400-67-0 Vinyl crotonate14861-06-4 1-Acetoxy-1,3-butadiene1515-76-0 1-Cyclopentene-1-carboxylic acid1560-11-8 3-Methylenecyclobutanecarboxylic acid15760-36-8 5-Methyl-2-furanmethanol3857-25-8

Elsewhere

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