1-(Pyridin-3-yl)butan-1-one

HCID 459502CAS 1701-70-8

Substructure search Find similar structures

Basic information

Standard SMILES: CCCC(=O)c1cccnc1
InChIKey: JORUAYHMUWRFNM-UHFFFAOYSA-N
Molecular formula: C9H11NO
Average molar mass: 149.19 g/mol
Monoisotopic mass: 149.08406397

Names & identifiers

Preferred name: 1-(Pyridin-3-yl)butan-1-one
IUPAC: 1-pyridin-3-ylbutan-1-one
English name: 3-Butanoylpyridine
Molecular formula: C9H11NO
Molecular weight: 149.19

Names & synonyms

1-(Pyridin-3-yl)butan-1-oneDTXSID50332661RefChem:428547DTXCID40283754978-880-91701-70-81-PYRIDIN-3-YLBUTAN-1-ONE1-(3-Pyridinyl)-1-butanone3-Butyrylpyridine1-Butanone, 1-(3-pyridinyl)-3-ButanoylpyridineMFCD12153276

Show more names

Propyl pyridyl ketone1BS6AQ13XB1-(3-pyridyl)butan-1-one1-(3-Pyridyl)-1-butanone1-pyridin-3-yl-butan-1-one1-Butanone, 1-(3-pyridyl)-3-Butyroylpyridinepropyl 3-pyridyl ketone

Database identifiers

CAS: 1701-70-8
PubChem CID: 459502
DTXSID: DTXSID50332661
UNII: 1BS6AQ13XB
EC Number: 978-880-9
Nikkaji: J114.001I

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 134

Physicochemical properties

Boiling point: 240 · 240-248 °C
Density: 1.043 g/cm3 · 1.043 g/cm3
storage temp.: Sealed in dry,Room Temperature
pka: 3.25 · 3.25±0.10(Predicted)
FDA UNII: 1 BS6AQ13XB · 1BS6AQ13XB
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.