3-Ethyl-1-heptyn-3-ol

C₉H₁₆OCAS 5396-61-2140.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₆O
Molar mass: 140.23 g/mol
Exact mass: 140.1201 Da
Boiling point: 87–94 °C (at 30 Torr)
logP: 1.95Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Identifiers

CAS number

5396-61-2

SMILES

C#CC(O)(CC)CCCC

InChIKey

TXCLTIFWSNGTIK-UHFFFAOYSA-N

InChI

InChI=1S/C9H16O/c1-4-7-8-9(10,5-2)6-3/h2,10H,4,6-8H2,1,3H3

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

Names and synonyms

2 names

1-Heptyn-3-ol, 3-ethyl-
NSC 4328

Work with 3-Ethyl-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

3-Ethyl-1-pentyn-3-ol6285-06-971 % similar 1-Ethynylcyclopentanol17356-19-356 % similar 3-Methyl-1-pentyn-3-ol77-75-848 % similar 2-Methyl-2-hexanol625-23-043 % similar 2-Butyl-2-ethyl-1,3-propanediol115-84-442 % similar 5-Methyl-5-nonanol33933-78-741 % similar 3,3-Dimethylheptane4032-86-441 % similar 3-Methyl-3-octanol5340-36-341 % similar

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

Same formula

Cyclohexylacetone103-78-6 (±)-2,6-Dimethyl-5-heptenal106-72-9 1-(2-Propen-1-yl)cyclohexanol1123-34-8 3-Nonen-2-one14309-57-0 2-Nonenal18829-56-6 3,6-Dimethyl-1-heptyn-3-ol19549-98-5 4-Methyl-1-octyn-4-ol22128-43-4 cis-6-Nonenal2277-19-2

Elsewhere

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