1-Pentyn-3-ol
Properties
- Molecular formula
- C5H8O
- Molar mass
- 84.12 g/mol
- Exact mass
- 84.0575 Da
- Density
- 0.8926 g/mL (at 15 °C)
- Boiling point
- 125 °C
- logP
- 0.39Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H301 Toxic if swallowed100% of notifiers
- H311 Toxic in contact with skin89.1% of notifiers
- H331 Toxic if inhaled87% of notifiers
Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
4187-86-4SMILES
C#CC(O)CCInChIKey
LBSKEFWQPNVWTP-UHFFFAOYSA-NInChI
InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Ethylethynylcarbinol
- 3-Hydroxy-1-pentyne
- (RS)-1-Pentyn-3-ol
- NSC 60556
- Pent-1-yn-3-ol
Work with 1-Pentyn-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-Hexyn-3-ol105-31-758 % similar
1-Heptyn-3-ol7383-19-954 % similar
1-Octyn-3-ol818-72-452 % similar
4-Ethyl-1-octyn-3-ol5877-42-941 % similar
3-Butyn-2-ol2028-63-938 % similar
(S)-(-)-1-Butyn-3-ol2914-69-438 % similar
(+)-1-Butyn-3-ol42969-65-338 % similar
3-Butyn-2-ol65337-13-538 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.