chempirical

1-Octyn-3-ol

C8H14OCAS 818-72-4126.20 g/mol

Open in Covalent MOL file
OH
AlcoholAlkyne

Properties

Molecular formula
C8H14O
Molar mass
126.20 g/mol
Exact mass
126.1045 Da
Boiling point
44–47 °C (at 1 Torr)
logP
1.56Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
4

Identifiers

CAS number
818-72-4
SMILES
C#CC(O)CCCCC
InChIKey
VUGRNZHKYVHZSN-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • 3-Hydroxyoct-1-yne
  • (±)-1-Octyn-3-ol
  • (RS)-1-Octyn-3-ol
  • 1-Ethynyl-1-hexanol

Work with 1-Octyn-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-Heptyn-3-ol7383-19-988 % similar 1-Hexyn-3-ol105-31-772 % similar 1-Pentyn-3-ol4187-86-452 % similar 6-Undecanol23708-56-748 % similar 4-Ethyl-1-octyn-3-ol5877-42-947 % similar 4-Nonanol5932-79-645 % similar (+)-2-Heptanol6033-23-445 % similar (±)-2-Dodecanol10203-28-843 % similar

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

Same formula

3,5-Dimethyl-1-hexyn-3-ol107-54-0 Sulcatone110-93-0 3-Octyn-1-ol14916-80-4 3-Octen-2-one1669-44-9 2-(5-Hexen-1-yl)oxirane19600-63-6 2-Octyn-1-ol20739-58-6 Cyclohexyl vinyl ether2182-55-0 (E)-2-Octenal2548-87-0

Elsewhere

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