3,3-Dimethylglutaric acid
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3,3-Dimethylglutaric acid
structure -
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CAS No:
4839-46-7
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Formula:
C7H12O4
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Chemical Name:
3,3-Dimethylglutaric acid
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Synonyms:
Pentanedioic acid,3,3-dimethyl-;Glutaric acid,3,3-dimethyl-;Glutaric acid,β,β-dimethyl-;3,3-Dimethylpentanedioic acid;3,3-Dimethylglutaric acid;β,β-Dimethylglutaric acid;NSC 14987;NSC 49114
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CAS No:
Description
3,3-Dimethylglutaric acid, a member of methyl-branched fatty acids, is a endogenous metabolite occasionally found in human urine[1].
Solid
3,3-dimethylglutaric acid is an alpha,omega-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has a role as a metabolite. It derives from a glutaric acid.
3,3-Dimethylglutaric acid Basic Attributes
160.17
160.17
225-425-0
49114|14987
DTXSID9063617
2917190090
Characteristics
74.6
0.4
Solid
1.2±0.1 g/cm3
103.5 °C
114-115 °C @ Press: 1 Torr
149.7±16.9 °C
1.475
soluble
Safety Information
NONH for all modes of transport
3
R36/37/38
S26-S36
Xi:Irritant;
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 46 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3,3-Dimethylglutaric acid Use and Manufacturing
3,3-Dimethylglutaric acid can be used as reactant involved in: Cyclodehydration of diols; Synthesis of conjugates of betulin derivatives used as anti-HIV agents; Preparation of dimeric peptide antagonists of IgG-FcRn interaction; Microwave-assisted protection of glutaraldehyde; Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition; Catalytic, asymmetric transannular aldolizations.
Pentanedioic acid, 3,3-dimethyl-: ACTIVE
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Computed Properties
Molecular Weight:160.17
XLogP3:0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:160.07355886
Monoisotopic Mass:160.07355886
Topological Polar Surface Area:74.6
Heavy Atom Count:11
Complexity:153
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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