646-07-1
Product Name:
4-Methylvaleric acid
Formula:
C6H12O2
Synonyms:
4-Methylpentanoic acid;4-Methylvaleric acid;Isocaproic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Clear light brown liquid; [Sigma-Aldrich MSDS] |
|---|---|
| Boiling Point | 199.00 to 201.00 °C. @ 760.00 mm Hg |
| Melting Point | -33 °C |
| Solubility | 1 ml in 1 ml 95% alcohol (in ethanol) |
| Density | 0.919-0.926 |
| Vapor Pressure | 0.44 [mmHg] |
| Refractive Index | 1.412-1.417 |
| Collision Cross Section | 127.48 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 937 921 984.4 |
| Chemical Classes | Other Classes -> Organic Acids |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Corrosion Corrosives GHS05  Skull and Crossbones Acute Toxicity GHS06 |
| GHS Hazard Statements |
H311:Acute toxicity,dermal H314:Skin corrosion/irritation |
| Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
| Molecular Weight | 116.16 g/mol |
|---|---|
| XLogP3 | 1.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 116.083729621 g/mol |
| Monoisotopic Mass | 116.083729621 g/mol |
| Topological Polar Surface Area | 37.3 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 76.6 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Isocaproic acid is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.