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2-Methylbutanal

2-Methylbutanal structure

CAS No:
96-17-3
Formula:
C5H10O
Chemical Name:
2-Methylbutanal
Synonyms:
Butanal,2-methyl-;Butyraldehyde,2-methyl-;Butyraldehyde,α-methyl-;2-Methylbutanal;α-Methylbutanal;α-Methylbutyraldehyde;2-Methylbutyraldehyde;2-Methylbutyric aldehyde;α-Methylbutyric aldehyde;2-Formylbutane;α-Methyl-n-butanal;2-Ethylpropanal;(RS)-2-Methylbutanal;(±)-2-Methylbutanal;NSC 77077;(±)-2-Methylbutyraldehyde;57456-98-1
Categories:
Cosmetic Ingredient > Perfuming

Description

2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. This compound is also reported to have a sweet, slightly fruity, chocolate-like taste. clear colorless to light yellow liquid

Liquid|colourless to pale yellow liquid

2-methylbutanal is a methylbutanal in which the methyl substituent is at position 2. It has a role as a volatile oil component, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-methyl-branched fatty aldehyde and a methylbutanal.

2-Methylbutanal Basic Attributes

Molecular Weight：

86.13

Exact Mass：

86.13

BRN：

1633540

EC Number：

202-485-6

NSC Number：

77077

UN Number：

3371|1993

DSSTox ID：

DTXSID2021818

HScode：

2912190090

Characteristics

PSA：

17.1

XLogP3：

1.25

Appearance：

Clear colorless Liquid

Density：

0.8131 g/cm³ @ Temp: 20 °C

Melting Point：

91 °C

Boiling Point：

92-93 °C

Flash Point：

40 °F

Refractive Index：

1.383

Water Solubility：

soluble in water, ether, and alcohol.

Storage Conditions：

Flammables area

Explosive limit：

1.3-13%(V)

Safety Information

Packing level：

Hazard category：

Transport codes：

UN 3371 3/PG 2

wgk germany：

hazard class code：

11-36-43-36/37

safety instructions：

16-26-36-39-36/37

RTECS Number：

ES3400000

Marks：

F,Xi

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P210-P261-P280-P305 + P351 + P338

Hazard Statements：

H225-H317-H319-H335

Fire Hazards：

Flammable - 3rd degree

GHS Classification：

|Danger|H225 (99.94%): Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P272, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P333+P313, P337+P313, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 1800 companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H225: Highly Flammable liquid and vapor [Danger Flammable liquids]|P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

Drug Information

MeSH Entry Terms：

2-methylbutanal

2-Methylbutanal Use and Manufacturing

Methods of Manufacturing

Separated from fusel oil and obtained by oxidation of sec-butyl methanol. From the reduction of methyl butyric acid.

Uses

GB 2760-1996 stipulates the permitted food spices. Used in rum, chocolate, coffee, banana, bread, tomato and other flavors.

Intermediates

Manufacturing Info：

All other basic organic chemical manufacturing|Butanal, 2-methyl-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fire Hazards -> Flammable - 3rd degree

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:86.13
XLogP3:1.1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:86.073164938
Monoisotopic Mass:86.073164938
Topological Polar Surface Area:17.1
Heavy Atom Count:6
Complexity:41.2
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Isobutane

Methacrolein

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Guide of 2-Methylbutanal

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

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