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5-Methylfurfural

5-Methylfurfural structure

CAS No:
620-02-0
Formula:
C6H6O2
Chemical Name:
5-Methylfurfural
Synonyms:
2-Furancarboxaldehyde,5-methyl-;2-Furaldehyde,5-methyl-;5-Methyl-2-furancarboxaldehyde;5-Methylfurfural;5-Methylfurfuraldehyde;5-Methyl-2-furfural;2-Methyl-5-formylfuran;5-Methyl-2-furaldehyde;2-Formyl-5-methylfuran;5-Methylfuran-2-carbaldehyde;5-Methyl-2-furfuraldehyde;5-Methylfuran-2-al;5-Methylfuran-2-aldehyde;5-Methyl-2-furfurylaldehyde;2-Methyl-5-furaldehyde;2-Formyl-5-methyltetrahydrofuran
Categories:
Cosmetic Ingredient > Perfuming

Description

5-Methylfurfural is a naturally occurring substance, found in cigarette smoke condensate, licorice essential oil, stored dehydrated orange powder, baked potato flour, volatile compounds of roast beef, aroma concentrate of sponge cake. bread and in coffee, tea and cocoa[1]. A flavoring agent.

Colourless liquid, spicy-sweet, warm and slightly caramellic odour

5-methyl-2-furaldehyde is a member of furans and an aldehyde. It has a role as a Maillard reaction product, a human metabolite, an EC 2.2.1.6 (acetolactate synthase) inhibitor and a flavouring agent.

5-Methylfurfural Basic Attributes

Molecular Weight：

110.11

Exact Mass：

110.11

BRN：

106895

EC Number：

210-622-6

UNII：

4482BZC72D

DSSTox ID：

DTXSID1060714

HScode：

29329995

Characteristics

PSA：

30.2

XLogP3：

0.7

Appearance：

very deep yellow to brown Liquid

Density：

1.1012 g/cm³ @ Temp: 20 °C

Melting Point：

171 °C

Boiling Point：

187 °C

Flash Point：

163 °F

Refractive Index：

1.513

Water Solubility：

soluble in alcohol and water.

Storage Conditions：

Refrigerator

OH：

5.10e-11 cm3/molecule*sec

Safety Information

Transport codes：

NA 1993 / PGIII

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36-24/25

RTECS Number：

LT7032500

Marks：

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (97.96%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 375 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

5-methyl-2-furaldehyde

5-Methylfurfural Use and Manufacturing

Methods of Manufacturing

The preparation method is to add 2-methylfuran and N, N-dimethylformamide to a three-necked bottle, slowly add phosphorus oxychloride at low temperature, after the addition is complete, react at low temperature for 1~2h, and then the reactant Pour into water, neutralize with Na2CO3, separate the oil layer, extract the water layer with solvent, combine organic layer and oil layer for drying, distill off the solvent, and then distill under reduced pressure to obtain the product.

Uses

Used for blending coffee, chocolate, nuts, caramel, spices and on food fragrance. Used in the synthesis of pharmaceutical intermediates.

Manufacturing Info：

2-Furancarboxaldehyde, 5-methyl-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:110.11
XLogP3:0.7
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:110.036779430
Monoisotopic Mass:110.036779430
Topological Polar Surface Area:30.2
Heavy Atom Count:8
Complexity:90.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Glucose

2-Methylfuran

Dimethylformamide

Furfural

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Guide of 5-Methylfurfural

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
Recommended Suppliers
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5-Methylfurfural

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