CAS 54593-26-9 3,5-Dimethyl-4-Isoxazolecarbaldehyde (HCID 289576)

Substructure search Find similar structures

Basic information

CAS: 54593-26-9
Standard SMILES: Cc1noc(C)c1C=O
InChIKey: TVAYXKLCEILMEA-UHFFFAOYSA-N
Molecular formula: C6H7NO2
Average molar mass: 125.13 g/mol
Monoisotopic mass: 125.04767846

Names & identifiers

Preferred name: 3,5-Dimethyl-4-Isoxazolecarbaldehyde
IUPAC: 3,5-dimethyl-1,2-oxazole-4-carbaldehyde
English name: 3,5-Dimethyl-4-isoxazolecarbaldehyde
Molecular formula: C6H7NO2
Molecular weight: 125.13

Names & synonyms

3,5-Dimethyl-4-Isoxazolecarbaldehyde54593-26-9DTXSID90302520RefChem:1065932DTXCID40253654820-527-73,5-dimethylisoxazole-4-carbaldehyde3,5-dimethyl-1,2-oxazole-4-carbaldehyde3,5-DIMETHYLISOXAZOLE-4-CARBOXALDEHYDEMFCD026819773,5-DIMETHYLISOXAZOL-4-CARBOXALDEHYDE4-Isoxazolecarboxaldehyde, 3,5-dimethyl-

Show more names

AKOS PAO-1553BUTTPARK 97\06-583,5-DIMETHYL-4-FORMYLISOXAZOLE3,5-DIMETHYL-ISOXAZOLE-4-CARBALDEHYDE3,5-DIMETHYL-4-ISOXAZOLECARBOXALDEHYDE

NSC151753SCHEMBL96415SCHEMBL96416TVAYXKLCEILMEA-UHFFFAOYSA-NSMSSF-0055757ALBB-0044603,5-dimethylisoxazol-4-carbaldehydeSBB047372

Database identifiers

CAS: 54593-26-9
PubChem CID: 289576
DTXSID: DTXSID90302520
EC Number: 820-527-7
Nikkaji: J908.930F

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 54 · 54-56°C
Boiling point: 54 · 54-56
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Solid
pka: -2.5 · -2.50±0.28(Predicted)
color: White to Almost white
CAS DataBase Reference: 54593 · 54593-26-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 24 · 24/25
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.