2-Methylglutaric acid
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2-Methylglutaric acid
structure -
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CAS No:
617-62-9
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Formula:
C6H10O4
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Chemical Name:
2-Methylglutaric acid
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Synonyms:
Pentanedioic acid,2-methyl-;Glutaric acid,2-methyl-;2-Methylpentanedioic acid;α-Methylglutaric acid;2-Methylglutaric acid;(±)-2-Methylglutaric acid;NSC 408456;NSC 5941;Pentanedioic acid 2-methyl ester;18069-17-5
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CAS No:
Description
2-Methylpentanedioic acid is a metabolite of succinic acid, a citric acid cycle intermediate.
Solid
2-methylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It is an alpha,omega-dicarboxylic acid and a lipid. It derives from a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).
Characteristics
74.60000
0.57190
Solid
1.246
78-80 °C
195-196 °C @ Press: 12 Torr
149ºC
Soluble in water.
123.84 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|137.4 Ų [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|126 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|132.6 Ų [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|133 Ų [M-2H+Na]-
Safety Information
3
36/37/38
26-36
Xi
P260, P261, P264, P270, P271, P273, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
H302
|Danger|H302 (16.67%): Harmful if swallowed [Warning Acute toxicity, oral]|P260, P261, P264, P270, P271, P273, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Warning|H315 (90.91%): 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 44 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
2-Methylglutaric acid Use and Manufacturing
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:141
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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