3-Methylglutaric acid
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3-Methylglutaric acid
structure -
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CAS No:
626-51-7
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Formula:
C6H10O4
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Chemical Name:
3-Methylglutaric acid
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Synonyms:
Pentanedioic acid,3-methyl-;Glutaric acid,3-methyl-;Glutaric acid,β-methyl-;3-Methylpentanedioic acid;3-Methylglutaric acid;β-Methylglutaric acid;NSC 14870
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CAS No:
Description
3-Methylglutaric acid is a leucine metabolite.
Solid
3-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid.
3-Methylglutaric acid Basic Attributes
146.14
146.14
1759502
210-951-5
3Q0P190C7B
14870
DTXSID50211649
2917190090
Characteristics
74.6
0.1
Solid
1.1168 g/cm3 @ Temp: 20 °C
87 °C
165-167 °C @ Press: 0.5 Torr
148.8±16.3 °C
1.474
soluble in water, and ethanol.
Store below +30°C.
122.88 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|133 Ų [M-2H+Na]-
Safety Information
NONH for all modes of transport
3
36/37/38
26-36
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-Methylglutaric acid Use and Manufacturing
Dissolve 400g 2, 4-dicyano-3-methylglutaramide and 1L concentrated hydrochloric acid at warm temperature, add 1L water to dilute, and reflux for 8h. The solution was saturated with sodium chloride and extracted with ether. The extract was dried with phosphorus pentoxide and the ether was evaporated to obtain 238-240 g of crude 3-methylglutaric acid with a yield of 68%. The crude product can be recrystallized with 10% hydrochloric acid to obtain the pure product.
Used in organic synthesis.
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Computed Properties
Molecular Weight:146.14
XLogP3:0.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:146.05790880
Monoisotopic Mass:146.05790880
Topological Polar Surface Area:74.6
Heavy Atom Count:10
Complexity:125
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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