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4-Methylnonanoic acid

4-Methylnonanoic acid structure

CAS No:
45019-28-1
Formula:
C10H20O2
Chemical Name:
4-Methylnonanoic acid
Synonyms:
Nonanoic acid,4-methyl-;4-Methylnonanoic acid;124842-68-8
Categories:
Flavors and Fragrances > Synthetic Fragrances

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Description

4-Methylnonanoic acid has a costus, animal odor.

colourless to pale yellow liquid with a costus, animal odour

4-Methylnonanoic acid is a medium-chain fatty acid.

4-Methylnonanoic acid Basic Attributes

Molecular Weight：

172.26

Exact Mass：

172.26

BRN：

1758201

EC Number：

256-180-8

HScode：

2915900090

Characteristics

PSA：

37.3

XLogP3：

3.6

Density：

0.9±0.1 g/cm3

Boiling Point：

92 °C @ Press: 0.1 Torr

Flash Point：

>230 °F

Refractive Index：

1.442

Water Solubility：

64.05 mg/L @ 25 °C (est)|insoluble in water

Safety Information

Hazard category：

Transport codes：

UN 3265 8/PG 2

wgk germany：

hazard class code：

34-43-52/53

safety instructions：

26-36/37/39-45

Marks：

Precautionary statement(s)：

P280-P305 + P351 + P338-P310

Hazard Statements：

H314-H317

GHS Classification：

|Warning|H315 (90.85%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 1444 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Methylnonanoic acid Use and Manufacturing

Methods of Manufacturing

The reaction of hept-1-ene with EtMgCl in the presence of TaCl5–(i-OPr)3P catalyst [EtMgCl–hept-1-ene–TaCl5-(i-OPr)3P, 24:20:1; TaCl5-(i-OPr)3P, 1:1; EtMgCl concentration 0.5 mM in THF; 20°C; 3 h] in THF at room temperature formed organomagnesium compound 2. For this, a solution of EtMgCl (12 mmol) in THF (24 mL) was treated with hept-1-ene (10 mmol, 1.4 mL), TaCl5 (0.2 g, 0.5 mmol), and (i-OPr)3P (0.1 g, 0.5 mmol). CO2 was slowly passed through the resultingmixture at 0°C for 3 h. The mixture was treated with HCl solution (15 mL, 10percent) to afford carboxylic acid 3 (1.7 g, 97percent, bp 272°C at 750 mm Hg) with IR spectrum (, cm–1): 1710; PMR spectrum (, ppm): 0.88–0.92 (2H, m), 1.16–1.52 (10H, m), 1.56–1.80 (1H, m), 2.28–2.38 (2H, m), 11.40 (1H, s); 13C NMR spectrum (, ppm): 14.03, 19.75, 23.19, 28.30, 31.83, 31.97, 32.27, 33.10, 37.10, 179.37), which was extracted with Et2O (3 50 mL). The extract was dried over anhydrous MgSO4 and evaporated.

Manufacturing Info：

Nonanoic acid, 4-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:172.26
XLogP3:3.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:7
Exact Mass:172.146329876
Monoisotopic Mass:172.146329876
Topological Polar Surface Area:37.3
Heavy Atom Count:12
Complexity:121
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-Methylnonanoic acid

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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4-Methylnonanoic acid

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