CAS 5220-49-5 3-Aminocyclohex-2-en-1-one (HCID 78892)

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Basic information

CAS: 5220-49-5
Standard SMILES: NC1=CC(=O)CCC1
InChIKey: ZZMRPOAHZITKBV-UHFFFAOYSA-N
Molecular formula: C6H9NO
Average molar mass: 111.14 g/mol
Monoisotopic mass: 111.06841391

Names & identifiers

Preferred name: 3-Aminocyclohex-2-en-1-one
IUPAC: 3-aminocyclohex-2-en-1-one
English name: 3-AMINO-2-CYCLOHEXEN-1-ONE
Molecular formula: C6H9NO
Molecular weight: 111.14

Names & synonyms

3-Aminocyclohex-2-en-1-oneEINECS 226-014-9NSC-106700V596547ZKEDTXSID40200244NSC 106700RefChem:497728DTXCID40122735226-014-95220-49-53-Amino-2-cyclohexen-1-one3-aminocyclohex-2-enone

Show more names

3-AMINO-CYCLOHEX-2-ENONEAKOS 91521Cartier impurity 10Carteolol Impurity 251-Aminocyclohexene-3-one1-Amino-1-cydohexene-3-one

MFCD000137832-Cyclohexen-1-one, 3-amino-3-amino-2-cyclohexene-1-one3-Amino-2-cyclohexenone3-AminocyclohexenoneUNII-V596547ZKE3-aminocyclohex-enoneNSC106700

Database identifiers

CAS: 5220-49-5
PubChem CID: 78892
DTXSID: DTXSID40200244
ChEMBL: CHEMBL443918
UNII: V596547ZKE
EC Number: 226-014-9
Nikkaji: J297.945D

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 137

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 129 · 129-133 °C (lit.)
Boiling point: 212.4 · 212.4±30.0 °C(Predicted)
Density: 1.091 · 1.091±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Sealed in dry,Store in freezer, under -20°C
solubility: soluble in Methanol
form: powder to crystal
pka: 5.65 · 5.65±0.20(Predicted)
color: Light yellow to Brown to Dark green
BRN: 471354 · 471354
InChI: InChI=1S/C6H9NO/c7-5-2-1-3-6(8)4-5/h4H,1-3,7H2
InChIKey: ZZMRPOAHZITKBV-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(N)=C1

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)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 4.6
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29223990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338-P280a-P304+P340-P405-P501a