3-Hydroxypentanedinitrile

C₅H₆N₂OCAS 13880-89-2110.12 g/mol

Open in Covalent MOL file

Alcohol Nitrile

Properties

Molecular formula: C₅H₆N₂O
Molar mass: 110.12 g/mol
Exact mass: 110.0480 Da
Density: 1.808 g/mL (at 22 °C)
Boiling point: 202–203 °C (at 11 Torr)
logP: 0.17Crippen estimate
Polar surface area: 67.8 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

13880-89-2

SMILES

N#CCC(O)CC#N

InChIKey

NMFITULDMUZCQD-UHFFFAOYSA-N

InChI

InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2

Weigh it out

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

Names and synonyms

6 names

Pentanedinitrile, 3-hydroxy-
Glutaronitrile, 3-hydroxy-
3-Hydroxyglutaronitrile
1,3-Dicyano-2-hydroxypropane
1,3-Dicyano-2-propanol
NSC 625028

Reactions

3-HYDROXYGLUTARONITRILE (Glutaronitrile, 3-hydroxy-)product

Work with 3-Hydroxypentanedinitrile

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

(S)-4-Chloro-3-hydroxybutyronitrile127913-44-467 % similar (3R)-4-Chloro-3-hydroxybutanenitrile84367-31-767 % similar Ethyl (3R)-4-cyano-3-hydroxybutanoate141942-85-045 % similar Ethyl (3S)-4-cyano-3-hydroxybutanoate312745-91-845 % similar Cyclopropylacetonitrile6542-60-545 % similar Isovaleronitrile625-28-543 % similar 3,3-Dimethoxypropionitrile57597-62-338 % similar Glycolonitrile107-16-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methyl-1H-pyrazole-4-carbaldehyde112758-40-4 6-Methylpyridazin-3(2H)-one13327-27-0 1-Methyl-2-imidazolecarboxaldehyde13750-81-7 2-Aminopyridine N-oxide14150-95-9 4-Methylpyrimidin-2-ol hydrochloride15231-48-8 2-Amino-3-hydroxypyridine16867-03-1 1-Methyl-1H-imidazole-4-carbaldehyde17289-26-8 5-Methylpyrimidin-4-ol17758-52-0

Elsewhere

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