α-Isopropylmalate
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α-Isopropylmalate
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CAS No:
3237-44-3
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Formula:
C7H12O5
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Chemical Name:
α-Isopropylmalate
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Synonyms:
Butanedioic acid,2-hydroxy-2-(1-methylethyl)-;Malic acid,2-isopropyl-;2-Hydroxy-2-(1-methylethyl)butanedioic acid;α-Isopropylmalic acid;2-Isopropylmalic acid;α-Isopropylmalate;2-Hydroxy-2-isopropylsuccinic acid;2-Isopropyl-2-hydroxybutanedioic acid;3-Carboxy-3-hydroxyisocaproic acid;2-Hydroxy-2-(propan-2-yl)butanedioic acid;123164-17-0
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CAS No:
Description
ChEBI: A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group.
2-isopropylmalic acid is a dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by an isopropyl group. It has a role as a metabolite. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 2-isopropylmalate(2-) and a 2-isopropylmalate.
Characteristics
94.83000
-0.2
1.342g/cm3
139 °C
306.4ºC at 760mmHg
153.3ºC
140.9 Ų [M+Na]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|128.12 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Safety Information
NONH for all modes of transport
3
36/37/38
26-37/39
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 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:176.17
XLogP3:-0.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:176.06847348
Monoisotopic Mass:176.06847348
Topological Polar Surface Area:94.8
Heavy Atom Count:12
Complexity:198
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes