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3-Methyl-2-butenoic acid

3-Methyl-2-butenoic acid structure

CAS No:
541-47-9
Formula:
C5H8O2
Chemical Name:
3-Methyl-2-butenoic acid
Synonyms:
2-Butenoic acid,3-methyl-;Crotonic acid,3-methyl-;3-Methyl-2-butenoic acid;β,β-Dimethylacrylic acid;Senecioic acid;β-Methylcrotonic acid;3,3-Dimethylacrylic acid;3-Methylcrotonic acid;NSC 2549;NSC 97179
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

3-Methylcrotonic acid has green, phenolic, dairy aroma White to brown crystal

Solid|Solid; green, phenolic, dairy aroma

3-methylbut-2-enoic acid is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-butenoic acid.

3-Methyl-2-butenoic acid Basic Attributes

Molecular Weight：

100.12

Exact Mass：

100.12

BRN：

1720305

EC Number：

208-782-7

UNII：

EKV8I38F9I

NSC Number：

97179|2549

DSSTox ID：

DTXSID2047145

HScode：

2916190090

Characteristics

PSA：

37.3

XLogP3：

1.2

Appearance：

Solid

Density：

0.9272 g/cm³ @ Temp: 25 °C

Melting Point：

69.5 °C

Boiling Point：

197 °C

Flash Point：

93°C

Refractive Index：

1.451

Water Solubility：

soluble in water, and methanol.

Storage Conditions：

-20°C

Safety Information

Packing level：

III

Hazard category：

Transport codes：

3261

wgk germany：

hazard class code：

37/38-41-34

safety instructions：

26-36/37/39-45-27

RTECS Number：

GQ5425000

Marks：

Xi,C

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H315-H318-H335

GHS Classification：

|Danger|H314 (21.56%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 167 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

beta,beta-dimethylacrylic acid

3-Methyl-2-butenoic acid Use and Manufacturing

Methods of Manufacturing

The mesityl oxide and potassium hypochlorite aqueous solution react in dioxane, and the reaction exotherms to reflux the generated chloroform. After the reaction is complete, add sodium bisulfite to react with excess hypochlorite. Acidification with sulfuric acid, extraction with ether, and vacuum distillation of the extract to obtain 3-methyl-2-butenoic acid. The yield is 49-53%.

Uses

Used in paint, etc.

Manufacturing Info：

2-Butenoic acid, 3-methyl-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index|Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:100.12
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:100.052429494
Monoisotopic Mass:100.052429494
Topological Polar Surface Area:37.3
Heavy Atom Count:7
Complexity:98.6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-Methyl-2-butenoic acid

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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3-Methyl-2-butenoic acid

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