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Basic information
- CAS
626-51-7- Standard SMILES
CC(CC(=O)O)CC(=O)O- InChIKey
XJMMNTGIMDZPMU-UHFFFAOYSA-N- Molecular formula
- C6H10O4
- Average molar mass
- 146.14 g/mol
- Monoisotopic mass
- 146.0579088
Overview
3-methylglutaric acid is an alpha,-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It is functionally related to a glutaric acid.
Names & identifiers
- Preferred name
- 3-Methylglutaric acid
- IUPAC
- 3-methylpentanedioic acid
Names & synonyms
3-METHYLGLUTARIC ACID626-51-73-Methylpentanedioic acidPentanedioic acid, 3-methyl-beta-Methylglutaric acid3Q0P190C7BNSC-14870CHEBI:68566DTXSID50211649RefChem:94904DTXCID30134140210-951-5
Show more names
Methylglutaric acid3-methyl-pentanedioic acidMFCD00002727.beta.-Methylglutaric acid3-Methylpentanedioic--d4 Acid3-Methylpropane-1,3-dicarboxylic acid3-Methylglutaricacidb-Methylglutaric acid
Database identifiers
- CAS
626-51-7- PubChem CID
- 12284
- DTXSID
DTXSID50211649- ChEBI
CHEBI:68566- UNII
- 3Q0P190C7B
- EC Number
- 210-951-5
- Nikkaji
- J96.141H
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Melting Point80 - 82 °C
Physical DescriptionSolid
Collision Cross Section
125.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
122.88 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
126.3 Ų [M-H]-
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
Tissue LocationsProstate
Cellular LocationsExtracellular
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Related reactions
2 records
Compound notes
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