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3-Methylfuran

3-Methylfuran structure

CAS No:
930-27-8
Formula:
C5H6O
Chemical Name:
3-Methylfuran
Synonyms:
Furan,3-methyl-;3-Methylfuran;NSC 346905
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Clear liquid

3-Methylfuran is a organic compound with the formula C5H6O. It is formed from the gas-phase reaction of hydroxyl radical with isoprene.

3-methylfuran is a member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a methyl group. It is a chemical that is produced in foods during food processing and preservation techniques that involve heat treatment such as cooking and pasteurization. It has a role as an environmental contaminant, a fungal metabolite, a plant metabolite, an Aspergillus metabolite and a Penicillium metabolite. It is a member of furans and a volatile organic compound.

3-Methylfuran Basic Attributes

Molecular Weight：

82.102

Exact Mass：

82.10

UNII：

5R72A0440N

NSC Number：

346905

DSSTox ID：

DTXSID10239228

HScode：

2932190090

Characteristics

PSA：

13.1

XLogP3：

1.84

Appearance：

clear colorless to light yellow liquid

Density：

0.923 g/cm³ @ Temp: 18 °C

Melting Point：

-94.28°C (estimate)

Boiling Point：

66 °C

Flash Point：

-20.6±3.2 °C

Refractive Index：

1.441

Storage Conditions：

Refrigerator

OH：

9.35e-11 cm3/molecule*sec

Safety Information

wgk germany：

hazard class code：

R11;R23

safety instructions：

S45-S38-S28A-S16

RTECS Number：

LU2630000

Marks：

F:Flammable;T:Toxic;

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P270, P271, P301+P312, P304+P340, P311, P321, P330, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (92.68%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P301+P312, P304+P340, P311, P321, P330, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Name	Type of Test	Exposure Route	Species Observed	Dose/Duration	Toxic Effects	Reference
ACUTE TOXICITY DATA	LC50 - Lethal concentration, 50 percent kill	Inhalation	Rodent - rat	6651 mg/m3/1H	Behavioral--somnolence (general depressed activity) Skin and Appendages--hair Nutritional and Gross Metabolic--weight loss or decreased weight gain	Experimental and Molecular Pathology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1962- Volume(issue)/page/year: 39,342,1983
ACUTE TOXICITY DATA	LC50 - Lethal concentration, 50 percent kill	Inhalation	Rodent - mouse	3022 mg/m3/1H	Behavioral--somnolence (general depressed activity) Lungs, Thorax, or Respiration--respiratory depression Nutritional and Gross Metabolic--weight loss or decreased weight gain	Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 72,124,1984

Drug Information

MeSH Entry Terms：

3-methylfuran

3-Methylfuran Use and Manufacturing

3-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.

Analysis Methods

Name	Column Shape	Active Phase(℃)	Retention index	Method	Comments	Reference
Kovats' RI, polar column, temperature ramp	Capillary	DB-Wax	851.	temperature ramp	He, 40. C @ 6. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; T_end: 190. C	Shimoda, M.Shibamoto, T.Isolation and identification of headspace volatiles from brewed coffee with an on-column GC/MS methodJ. Agric. Food Chem.1990, 38, 3, 802-804.
Kovats' RI, polar column, temperature ramp	Capillary	DB-1	602.2	temperature ramp	60. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; T_end: 175. C	Helmig, D.Klinger, L.F.Guenther, A.Vierling, L.Geron, C.Zimmerman, P.Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S.Chemosphere1999, 38, 9, 2163-2187.
Kovats' RI, polar column, temperature ramp	Capillary	DB-5	646.	custom temperature program	30. m/0.32 mm/0.25 μm, He; Program: 40C(3min) => 3C/min => 180C => 10C/min => 260C(2min)	Moon, S.-Y.Cliff, M.A.Li-Chan, E.C.Y.Odour-active components of simulated beef flavour analysed by solid phase microextraction and gas chromatography-mass spectrometry and -olfactometryFood Res. Int.2006, 39, 3, 294-308.
Kovats' RI, polar column, temperature ramp	Capillary	Carbowax	851.	custom temperature program	Column diameter: 0.3 mm; Program: not specified	Baltes w.Bochmann G.Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roastingZ. Lebensm. Unters. Forsch.1987, 184, 179-186.
Kovats' RI, polar column, temperature ramp	Capillary	Carbowax	852.	custom temperature program	Column diameter: 0.3 mm; Program: not specified	Baltes w.Bochmann G.Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roastingZ. Lebensm. Unters. Forsch.1987, 184, 179-186.

Computed Properties

Molecular Weight:82.10
XLogP3:1.4
Hydrogen Bond Acceptor Count:1
Exact Mass:82.041864811
Monoisotopic Mass:82.041864811
Topological Polar Surface Area:13.1
Heavy Atom Count:6
Complexity:43.2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

124391-75-9

190662-01-2

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3-Methylfuran

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