7-methyloctanoic acid

Basic Information

View in Editor

CAS Number

693-19-6

Molecular Formula

C9H18O2

Molecular Weight

158.24 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Physical Properties

Boiling Point

246.47°C (estimate)

Density

0.9113 (rough estimate)

Refractive Index

1.4159 (estimate)

SMILES

View in Editor

CC(C)CCCCCC(=O)O

InChI

InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

InChIKey

XZOYHFBNQHPJRQ-UHFFFAOYSA-N

LogP

2.6775

Topological Polar Surface Area

37.3 Å²

Hydrogen Bond Donor/Acceptor

1 / 2

Complexity

108

Synonyms & References

English

NS00085343
7-methyloctanoic acid
693-19-6
7-methyl-octanoic acid
7-methylcaprylic acid
ISONONANOIC ACID
A836428
7-Methyloctanoicacid
26896-18-4
CS-0265355
FT-0655830
7-Methyloctansaeure
XZOYHFBNQHPJRQ-UHFFFAOYSA-N
Isononansaure
isopelargonic acid
D93038
Q27117040
isononanic acid
SCHEMBL254102
DTXSID10883129
Isononanoicacid
LMFA01020003
7-Methyl-octansaeure
7-methyl caprylic acid
Octanoic acid, 7-methyl-
Z1198149402
AS-56712
AKOS006272652
UNII-M3MIU88L6U
iso-nonanoic acid
FT-0621464

MDL Number

MFCD00055380

Customs Code

2942000000

FAQ

What are the physical and chemical properties of 7-methyloctanoic acid (CAS: 693-19-6)?

7-Methyloctanoic acid (CAS: 693-19-6) is a colorless liquid with a molecular weight of approximately 154.23 g/mol. It has a pKa value of around 4.8, indicating weak acidity. The compound is poorly soluble in water (less than 1g/100ml at 20°C) but is miscible with most organic solvents like ethanol and acetone. It is relatively stable under normal conditions but can be oxidized in air to form 7-oxometyloctanoic acid.

How is 7-methyloctanoic acid (CAS: 693-19-6) typically synthesized?

7-Methyloctanoic acid (CAS: 693-19-6) can be synthesized via the reduction of 7-methyloctanone to 7-methyloctanol, followed by oxidation of the alcohol to the acid using a reagent such as PCC or Swern oxidation. Common solvents for these reactions include ethyl acetate or methanol. The yield is typically around 80-85%.

What industries use 7-methyloctanoic acid (CAS: 693-19-6)?

7-Methyloctanoic acid (CAS: 693-19-6) is used in the pharmaceutical industry as a precursor for drug synthesis, in the polymer industry for the modification of polymer properties, and in the sensor industry for the development of chemical sensors. It is also used in the semiconductor industry for etching processes and as a cleaning agent.

What precautions should be taken when handling 7-methyloctanoic acid (CAS: 693-19-6)?

When handling 7-methyloctanoic acid (CAS: 693-19-6), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, safety glasses, and a lab coat. Work in a well-ventilated area or under a fume hood to avoid inhalation of vapors. In the event of a spill, neutralize any acid with a base and then clean up with a suitable absorbent. Always consult the Safety Data Sheet (SDS) for detailed safety information.