chempirical

1-Heptyn-3-ol

C7H12OCAS 7383-19-9112.17 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
60 °C (at 5 Torr)
logP
1.17Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
7383-19-9
SMILES
C#CC(O)CCCC
InChIKey
SHSFXAVQBIEYMK-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Butylethynylcarbinol
  • 3-Hydroxy-1-heptyne
  • (3RS)-1-Heptyn-3-ol
  • (RS)-1-Heptyn-3-ol

Work with 1-Heptyn-3-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

1-Octyn-3-ol818-72-488 % similar 1-Hexyn-3-ol105-31-775 % similar 1-Pentyn-3-ol4187-86-454 % similar 4-Ethyl-1-octyn-3-ol5877-42-953 % similar 2-Hexanol626-93-743 % similar 3-Heptanol589-82-241 % similar 1,2-Hexanediol6920-22-540 % similar 6-Undecanol23708-56-739 % 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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