1-Ethynylcyclohexanol

C₈H₁₂OCAS 78-27-3124.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₂O
Molar mass: 124.18 g/mol
Exact mass: 124.0888 Da
Density: 0.9809 g/mL (at 20 °C)
Melting point: 31.5 °C
Boiling point: 174 °C
logP: 1.31Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed99.6% of notifiers
H311 Toxic in contact with skin99.6% of notifiers
H315 Causes skin irritation85.1% of notifiers
H319 Causes serious eye irritation95.5% of notifiers

Aggregated from 268 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

78-27-3

SMILES

C#CC1(O)CCCCC1

InChIKey

QYLFHLNFIHBCPR-UHFFFAOYSA-N

InChI

InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2

Weigh it out

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

Names and synonyms

10 names

Cyclohexanol, 1-ethynyl-
1-Ethynyl-1-cyclohexanol
(1-Hydroxycyclohexyl)ethyne
1-Ethynyl-1-hydroxycyclohexane
Ethynylcyclohexanol
1-Hydroxy-1-ethynylcyclohexane
(1-Hydroxycyclohexyl)acetylene
NSC 8194
DX 3022
1-Ethynylcyclohexanal

Reactions

1-ETHYNYLCYCLOHEXANOL (Cyclohexanol, 1-ethynyl-)product

Work with 1-Ethynylcyclohexanol

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Ethynylcyclopentanol17356-19-394 % similar 1,1'-Ethynylenedicyclohexanol78-54-655 % similar 3-Ethyl-1-heptyn-3-ol5396-61-254 % similar 3-Ethyl-1-pentyn-3-ol6285-06-952 % similar 1-Hydroxycyclohexanecarbonitrile931-97-548 % similar 1-(1-Propynyl)cyclohexanol697-37-044 % similar 2-Methylbut-3-yn-2-ol115-19-533 % similar 1-Methylcyclohexanol590-67-033 % similar

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

Same formula

3-Ethenyl-7-oxabicyclo[4.1.0]heptane106-86-5 4,4-Dimethyl-2-cyclohexen-1-one1073-13-8 Bicyclo(3.2.1)octan-3-one14252-05-2 6-Methylhepta-3,5-dien-2-one1604-28-0 2-Butylfuran4466-24-4 9-Oxabicyclo[6.1.0]non-4-ene637-90-1 1-Acetylcyclohexene932-66-1 Bicyclo[2.2.1]hept-5-ene-2-methanol95-12-5

Elsewhere

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