4-Pentyn-2-ol
Properties
- Molecular formula
- C5H8O
- Molar mass
- 84.12 g/mol
- Exact mass
- 84.0575 Da
- Density
- 0.8918 g/mL (at 20 °C)
- Boiling point
- 128 °C
- logP
- 0.39Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 1
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation97.8% 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, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
2117-11-5SMILES
C#CCC(C)OInChIKey
JTHLRRZARWSHBE-UHFFFAOYSA-NInChI
InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 4-Pentyne-2-ol
- 1-Pentyn-4-ol
- 4-Hydroxy-1-pentyne
- (±)-4-Pentyn-2-ol
- (RS)-4-Pentyn-2-ol
- (RS)-1-Pentyn-4-ol
- 1-Methyl-3-butyn-1-ol
- 1-Methyl-3-butynyl alcohol
Work with 4-Pentyn-2-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
Acid phosphatase9001-77-852 % similar
4-Heptyn-2-ol19781-81-846 % similar
(2R,5R)-2,5-Hexanediol17299-07-943 % similar
2,5-Hexanediol2935-44-643 % similar
(2S,5S)-(+)-Hexanediol34338-96-043 % similar
(2R,4R)-(-)-Pentanediol42075-32-143 % similar
2,4-Pentanediol625-69-443 % similar
(2S,4S)-(+)-Pentanediol72345-23-443 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.