CAS 2051-28-7 Decahydroquinoline (HCID 92911)

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Basic information

CAS: 2051-28-7
Standard SMILES: C1CCC2NCCCC2C1
InChIKey: POTIYWUALSJREP-UHFFFAOYSA-N
Molecular formula: C9H17N
Average molar mass: 139.24 g/mol
Monoisotopic mass: 139.13609954

Overview

See also: Quinoline, decahydro-, (4aR,8aS)-rel- (annotation moved to).

Names & identifiers

Preferred name: Decahydroquinoline
IUPAC: 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
English name: Decahydroquinoline
Molecular formula: C9H17N
Molecular weight: 139.24

Names & synonyms

Decahydroquinoline2051-28-7Quinoline, decahydro-DTXSID10871203RefChem:131169DTXCID50818874218-116-71,2,3,4,4a,5,6,7,8,8a-decahydroquinoline2-Azabicyclo[4.4.0]decaneMFCD00006695Quinoline, decahydro-, trans-767-92-0

Show more names

QUINOLIDINEdecahydro-quinolin(4aR,8aR)-Decahydroquinoline(4aβ,8aβ)-DecahydroquinolineDECAHYDROQUINOLINE 2051-28-7DECAHYDROQUINOLINE(CIS+TRANS)Decahydroquinoline in isooctane

SCHEMBL13447AKOS000121442CS-W016473AC-16185D2936DL-trans-Decahydroquinoline(4aR,8aS)-decahydroquinolinedecahydro-quinoline

Database identifiers

CAS: 2051-28-7
PubChem CID: 92911
DTXSID: DTXSID10871203
EC Number: 218-116-7
Nikkaji: J13.766I

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 111

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Quinolines

Physical DescriptionColorless hygroscopic liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 37.5 · 37.5-45 °C
Boiling point: 245.24 °C · 245.24°C (rough estimate)
Density: 0.933 g/mL · 0.933 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4916(lit.)
Flash point: 155 °F · 155 °F
storage temp.: RT, protect from light
pka: 10.85 · 10.85±0.10(Predicted)
form: Melting Solid
Specific Gravity: 0.933 · 0.933
color: Clear colorless to light yellow
InChI: 1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.