4,5-Dimethyl-2-furaldehyde

HCID 643406CAS 52480-43-0

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C=O)oc1C
InChIKey: JPTPEPVCVXGNJM-UHFFFAOYSA-N
Molecular formula: C7H8O2
Average molar mass: 124.14 g/mol
Monoisotopic mass: 124.0524295

Names & identifiers

Preferred name: 4,5-Dimethyl-2-furaldehyde
IUPAC: 4,5-dimethylfuran-2-carbaldehyde
English name: 4,5-Dimethyl-2-furaldehyde
Molecular formula: C7H8O2
Molecular weight: 124.14

Names & synonyms

52480-43-04,5-dimethyl-2-furaldehydeDTXSID70349175RefChem:1069402DTXCID303002474,5-dimethylfuran-2-carbaldehyde4,5-DimethylfurfuralMFCD000850304,5-dimethyl-2-furancarboxaldehyde4.5-Dimethyl-2-furaldehydeSCHEMBL7527764,5-dimethyl-2-furancarbaldehyde

Show more names

Furfural Impurity 194,5-Dimethylfurfural>4,5-DIMETHYL-2-FURALDEHYD4,5-Dimethyl-2-furaldehyde,97%4,5-DIMETHYL-2-FURANCARBOXALDEHYD

4,5-dimethyl-furan-2-carbaldehydeGEO-01189D26392-furancarboxaldehyde, 4,5-dimethyl-SCHEMBL32628944,5-Dimethyl-2-furaldehyde, 97%AKOS005167014SB60985

Database identifiers

CAS: 52480-43-0
PubChem CID: 643406
DTXSID: DTXSID70349175
EC Number: 672-145-3
Nikkaji: J498.241J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 30.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 111

Physicochemical properties

Boiling point: 98 · 98-100 °C/12 mmHg (lit.)
Density: 1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.529(lit.)
Flash point: 151 °F · 151 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: clear liquid
color: Colorless to Yellow
Sensitive: Air & Light Sensitive
BRN: 107585 · 107585
InChI: 1S/C7H8O2/c1-5-3-7(4-8)9-6(5)2/h3-4H,1-2H3
InChIKey: JPTPEPVCVXGNJM-UHFFFAOYSA-N
SMILES: Cc1cc(C=O)oc1C
CAS DataBase Reference: 52480 · 52480-43-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227-H315-H319
Precautionary statements: 210 e-P280a-P305+P351+P338-P501a-P210-P280-P370+P378-P403+P235-P501 · P210e-P280a-P305+P351+P338-P501a-P210-P280-P370+P378-P403+P235-P501
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/38
Safety Statements: 24 · 24/25-37-26-23
WGK Germany: 3 · 3
HS Code: 29321900 · 29321900
Storage Class: 10 · 10 - Combustible liquids

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 5 reports by companies from 2 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

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
hs_code: 29321900
risk_code: 36/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-37-26-23
Storage Class: 10 - Combustible liquids
Hazard statements: H227-H315-H319
Precautionary statements: P210e-P280a-P305+P351+P338-P501a-P210-P280-P370+P378-P403+P235-P501

Chemistry & industry

Applications

Uses2,6-Dimethyl-4-pyrrone has been reported to undergo photochemical rearrangement to afford 4,5-dimethyl-2-furaldehyde. Mechanism of this photorearrangement has been described.

General Description2,6-Dimethyl-4-pyrrone has been reported to undergo photochemical rearrangement to afford 4,5-dimethyl-2-furaldehyde. Mechanism of this photorearrangement has been described.