4-Methyloctanoic acid CAS#: 54947-74-9; 凯望编码 (ChemWhat Code): 74078

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名4-Methyloctanoic acid
IUPAC Name4-methyloctanoic acid
分子结构Structure of 4-Methyloctanoicacid CAS 54947-74-9
CAS编号 54947-74-9
EINECS Number259-404-2
MDL NumberMFCD00051938
Beilstein Registry NumberNo data available
别名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
分子式C9H18O2
分子量158.238
InChIInChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChI KeyLEGGANXCVQPIAI-UHFFFAOYSA-N
Canonical SMILESCCCCC(C)CCC(=O)O
Patent Information
Patent IDTitlePublication Date
US2013/303616THERAPEUTIC USE OF COMPOUNDS2013
EP280443Improvements in or relating to repellent compositions1988

Physical Data

AppearancePowder
SolubilityNo data available
Flash Point＞230 °F
Refractive indexn20/D 1.433(lit.)
SensitivityNo data available
Boiling Point, °CPressure (Boiling Point), Torr
141 – 14320
110.5 – 111.52
14017
1102
140 – 14210
Refractive IndexWavelength (Refractive Index), nmTemperature (Refractive Index), °C
1.434358920
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
0.91518420
Description (Association (MCS))Partner (Association (MCS))
Association with compoundC58H42N2O18
Association with compoundC58H42N2O18

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1HCDCl3200
Chemical shifts13CCDCl350
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Comment (IR Spectroscopy)
BandsCCl4
Bandsneat (no solvent)3300 – 1735 cm**(-1)
Description (Mass Spectrometry)
spectrum, electron impact (EI)
spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4-Methyloctanoic acid CAS 54947-74-9
Route of Synthesis (ROS) of 4-Methyloctanoic acid CAS 54947-74-9
ConditionsYield
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)corrosion
SignalDanger
GHS Hazard StatementsH314 (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 CodesP260, 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

TransportationClass 8; Packaging Group: III; UN Number: 3265
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
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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