2,3-Dimethylfuran

HCID 34337CAS 14920-89-9

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Basic information

Standard SMILES: Cc1ccoc1C
InChIKey: FJSKXQVRKZTKSI-UHFFFAOYSA-N
Molecular formula: C6H8O
Average molar mass: 96.13 g/mol
Monoisotopic mass: 96.05751488

Names & identifiers

Preferred name: 2,3-Dimethylfuran
IUPAC: 2,3-dimethylfuran
English name: 2,3-Dimethylfuran
Molecular formula: C6H8O
Molecular weight: 96.13

Names & synonyms

2,3-Dimethylfuran14920-89-9DTXSID301027759RefChem:1059481DTXCID9037878626-651-6Furan, dimethyl-Dimethyl furanFuran, 2,3-dimethyl-DIMETHYLFURAN2,3-Dimethyl-furan28802-49-5

Show more names

Furagin Impurity 202,3-Dimethylfuran>2,3-Dimethylfuran 99%2,3-Dimethylfuran 99%2,3-Dimethylfuran,99%2,3-Dimethylfuran, GC 99%2,3-DiMethylfuran, 99% 1GR

MFCD00153893Dimethyl furaneEINECS 249-235-22,3-Dimethylfuran, 99%SCHEMBL115390SCHEMBL466372CHEMBL108232orb3132290

Database identifiers

CAS: 14920-89-9、28802-49-5
PubChem CID: 34337
DTXSID: DTXSID301027759
ChEMBL: CHEMBL108232
EC Number: 249-235-2、626-651-6
Nikkaji: J498.240A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 13.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 61.2

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: -62.8 °C · -62.8°C (estimate)
Boiling point: 42 °C/115 · 42 °C/115 mmHg (lit.)
Density: 0.91 g/mL · 0.91 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.443(lit.)
Flash point: 30 °F · 30 °F
storage temp.: Flammables area
form: clear liquid
color: Colorless to Yellow to Green
Specific Gravity: 0.919 · 0.919
Water Solubility: Insoluble in water.
BRN: 104572 · 104572
InChI: 1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
InChIKey: FJSKXQVRKZTKSI-UHFFFAOYSA-N
SMILES: Cc1ccoc1C
CAS DataBase Reference: 14920 · 14920-89-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302+H312+H332
Precautionary statements: 210 · P210-P233-P280-P301+P312-P303+P361+P353-P304+P340+P312
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xn
Risk Statements: 11 · 11-20/21/22
Safety Statements: 16 · 16-36
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29321900 · 29321900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

Hazard information

Hazard Classes and Categories · 2 items

Flam. Liq. 2 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29321900
risk_code: 11-20/21/22
Signal word: Danger
Symbol(GHS): GHS02,GHS07
hazard_code: F,Xn
safety_code: 16-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225-H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
Precautionary statements: P210-P233-P280-P301+P312-P303+P361+P353-P304+P340+P312

Chemistry & industry

Applications · 2 items

Uses2,3-Dimethylfuran may be used in the synthesis of 2,9-dioxabicyclo[3.3.1]nonane. Ireland Alcohol was synthesized in from 2,3-dimethylfuran.

General Description2,3-Dimethylfuran is a methyl substituted furan. The gas-phase rate constant determined by the relative rate method for the reaction of 2,3-dimethylfuran with NO3 radical was found to be (5.83 ± 0.46)×10-11 and with OH radical was (12.6 ± 0.4)×10-11 (in units of cm3 molecule-1 s-1). It is reported to be formed by the cyclization of (Z)-3-methylpent-2-en-4-yn-1-ol by various methods.