3058-01-3
Product Name:
3-Methyladipic acid
Formula:
C7H12O4
Synonyms:
3-Methylhexanedioic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 129.01 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
|---|
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 160.17 g/mol |
|---|---|
| XLogP3 | 0.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 160.07355886 g/mol |
| Monoisotopic Mass | 160.07355886 g/mol |
| Topological Polar Surface Area | 74.6 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 153 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
3-methyladipic acid is an alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3. It has a role as a human urinary metabolite. It is an alpha,omega-dicarboxylic acid and a dicarboxylic fatty acid. It is functionally related to an adipic acid. It is a conjugate acid of a 3-methyladipate(2-) and a 3-methyladipate.