chempirical

4-Heptyn-2-ol

C7H12OCAS 19781-81-8112.17 g/mol

Open in Covalent MOL file
OH
AlcoholAlkyne

Properties

Molecular formula
C7H12O
Molar mass
112.17 g/mol
Exact mass
112.0888 Da
Boiling point
68 °C (at 14 Torr)
logP
1.17Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

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
19781-81-8
SMILES
CCC#CCC(C)O
InChIKey
CXVIEBMEWKSONY-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3

Weigh it out

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

Names and synonyms

2 names
  • 2-Hydroxy-4-heptyne
  • Hept-4-yn-2-ol

Work with 4-Heptyn-2-ol

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

4-Pentyn-2-ol2117-11-546 % similar 3-Hexyne928-49-445 % similar 3-Hexyn-2-ol109-50-244 % similar (-)-2-Butanol14898-79-442 % similar (+-)-2-Butanol15892-23-642 % similar (+)-2-Butanol4221-99-242 % similar 2-Butanol78-92-242 % similar 2-Pentyn-1-ol6261-22-940 % similar

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

Same formula

2-Heptyn-1-ol1002-36-4 3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3,4-Dimethyl-1-pentyn-3-ol1482-15-1 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 Methylenecyclohexane oxide185-70-6 trans-2-Heptenal18829-55-5

Elsewhere

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