1-Hexyn-3-ol
Properties
- Molecular formula
- C6H10O
- Molar mass
- 98.15 g/mol
- Exact mass
- 98.0732 Da
- Density
- 0.8704 g/mL (at 20 °C)
- Melting point
- −80 °C
- Boiling point
- 142 °C
- logP
- 0.78Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H301 Toxic if swallowed100% of notifiers
- H310 Fatal in contact with skin97.8% of notifiers
- H318 Causes serious eye damage88.9% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P303+P361+P353, P305+P354+P338, P316, P317, P321, P330, P361+P364, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
105-31-7SMILES
C#CC(O)CCCInChIKey
LTFTWJYRQNTCHI-UHFFFAOYSA-NInChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Propylethinylcarbinol
- 1-Propylpropargyl alcohol
- 3-Hydroxy-1-hexyne
- (±)-3-Hydroxyhex-1-yne
- (RS)-1-Hexyn-3-ol
- (±)-1-Hexyn-3-ol
- NSC 244896
Work with 1-Hexyn-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
1-Heptyn-3-ol7383-19-975 % similar
1-Octyn-3-ol818-72-472 % similar
1-Pentyn-3-ol4187-86-458 % similar
4-Ethyl-1-octyn-3-ol5877-42-942 % similar
4-Heptanol589-55-942 % similar
(+)-2-Pentanol26184-62-338 % similar
(2R)-Pentan-2-ol31087-44-238 % similar
2-Pentanol6032-29-738 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.