(3S)-3-methylhexanedioic acid
Basic information
- CAS
3058-01-3- Standard SMILES
C[C@@H](CCC(=O)O)CC(=O)O- InChIKey
SYEOWUNSTUDKGM-YFKPBYRVSA-N- Molecular formula
- C7H12O4
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.07355886
Names & identifiers
- Preferred name
- (3S)-3-methylhexanedioic acid
- IUPAC
- (3S)-3-methylhexanedioic acid
- English name
- 3-Methyladipic acid
- Molecular formula
- C7H12O4
- Molecular weight
- 160.17
Names & synonyms
(3S)-3-methylhexanedioic acid(S)-3-Methylhexanedioic acidB-methyladipate3-Methyladipatebeta-methyladipateB-methyladipic acidb-methyl-Adipic acid3-Methyl-hexanedioatebeta-methyladipic acid(s)-3-methyladipic acidSCHEMBL56825353-METHYLHEXANEDIOIC ACID
Show more names
3-METHYLADIPIC ACID3-methylhexanedioate3-MethyladipicAcid>3-Methyladipic acid,99%3-METHYLADIPIC ACID 99%Hexanedioic acid, 3-methyl-3-Methyladipic acid,3Methyladipic acid,inhibit,Inhibitor,Endogenous Metabolite,3 Methyladipic acid
Database identifiers
- CAS
3058-01-3- PubChem CID
- 6999745
- Nikkaji
- J57.740E
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 153
Experimental & physicochemical properties
Solubility248 mg/mL at 26 °C
Melting Point101 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 100 · 100-102 °C (lit.)
- Boiling point
- 230 °C/30 · 230 °C/30 mmHg (lit.)
- Density
- 1.197 · 1.197
- refractive index
- 1.4336 · 1.4336 (estimate)
- Flash point
- 171 °C · 171 °C
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 14 mg/ml; · DMF: 14 mg/ml; DMSO: 12 mg/ml; Ethanol: 5 mg/ml; PBS (pH 7.2): 5 mg/ml
- pka
- 4.66 · 4.66±0.10(Predicted)
- form
- powder to crystal
- color
- White to Almost white
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29171990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
Uses3-Methyladipic acid is the final metabolite in the ω-oxidation pathway.
Additional notes
DefinitionChEBI: An alpha,omega-dicarboxylic acid that is adipic acid substituted with a methyl group at position C-3.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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