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3184-35-8

3184-35-8 structural image
Product Name: 2-OXOADIPIC ACID, 98
Formula: C6H8O5
Synonyms: α-Ketoadipic acid;2-Oxoadipate;2-Oxohexanedioic acid
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
Melting Point 127 °C
Collision Cross Section 129.65 Ų [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
Precautionary Statement Codes P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P332+P313:IF SKIN irritation occurs: Get medical advice/attention.
P337+P313:IF eye irritation persists: Get medical advice/attention.

COMPUTED DESCRIPTORS

Molecular Weight 160.12 g/mol
XLogP3 -0.5
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 5
Rotatable Bond Count 5
Exact Mass 160.03717335 g/mol
Monoisotopic Mass 160.03717335 g/mol
Topological Polar Surface Area 91.7 Ų
Heavy Atom Count 11
Formal Charge 0
Complexity 183
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

2-oxoadipic acid is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a mouse metabolite and a human urinary metabolite. It is functionally related to an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).