4-Methyloctanoic acid CAS#: 54947-74-9; ChemWhat Code: 74078
Identification
| Product Name | 4-Methyloctanoic acid |
| IUPAC Name | 4-methyloctanoic acid |
| Molecular Structure |  |
| CAS Registry Number | 54947-74-9 |
| EINECS Number | 259-404-2 |
| MDL Number | MFCD00051938 |
| Beilstein Registry Number | No data available |
| Synonyms | rac-4-methyloctanoic acid, (±)-4-methyloctanoic acid, 4-Methyloctanoic acid, 4-methyl caprylic acid, 4-methyl-octanoic acid, 4-Methyl-octansaeure, 4-Methyl octanoic acid |
| Molecular Formula | C9H18O2 |
| Molecular Weight | 158.238 |
| InChI | InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) |
| InChI Key | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(C)CCC(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2013/303616 | THERAPEUTIC USE OF COMPOUNDS | 2013 |
| EP280443 | Improvements in or relating to repellent compositions | 1988 |
Physical Data
| Appearance | Powder |
| Solubility | No data available |
| Flash Point | ＞230 °F |
| Refractive index | n20/D 1.433(lit.) |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 141 – 143 | 20 |
| 110.5 – 111.5 | 2 |
| 140 | 17 |
| 110 | 2 |
| 140 – 142 | 10 |
| Refractive Index | Wavelength (Refractive Index), nm | Temperature (Refractive Index), °C |
| 1.4343 | 589 | 20 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 0.91518 | 4 | 20 |
| Description (Association (MCS)) | Partner (Association (MCS)) |
| Association with compound | C58H42N2O18 |
| Association with compound | C58H42N2O18 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | CDCl3 | 200 |
| Chemical shifts | 13C | CDCl3 | 50 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | CCl4 | |
| Bands | neat (no solvent) | 3300 – 1735 cm**(-1) |
| Description (Mass Spectrometry) |
| spectrum, electron impact (EI) |
| spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With oxalyl dichloride In dichloromethane at 20℃; | |
| With thionyl chloride In dichloromethane for 3h; Reflux; Experimental Procedure 1h Synthesis of 2-(1-((4-methyloctanamido)methyl)cyclohexyl)acetic acid (compound 8) A solution of 4-methyl octanoic acid (1.5 g, 9.47 mmol) in CH2Cl2 (15 mL) was treated with SOCl2 (2.07 mL, 28.4 mmol) drop-wise over a period of 5 min. at room temperature. The reaction was then heated to reflux for 3 h. The reaction was cooled to room temperature, then solvent and excess SOCl2 were removed under reduced pressure to obtain the crude 4-methyl octanoyl chloride as a pale yellow oil | |
| With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane for 4h; Inert atmosphere; | |
| With thionyl chloride at 60℃; for 1h; Inert atmosphere; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Danger |
| GHS Hazard Statements | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Class 8; Packaging Group: III; UN Number: 3265 |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Use Pattern |
| 4-Methyloctanoic acid CAS#: 54947-74-9 Used as Perfume. |
| Used as a spice for food all year round. |
| Often used as a flavoring agent. |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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