Decahydro-1,4-naphthalenedicarboxylic Acid (mixture of isomers)

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Product Information

Molecular Formula:
C12H18O4
Molecular Weight:
226.27
Description
Decahydro-1,4-naphthalenedicarboxylic Acid (mixture of isomers) is a pivotal compound within the biomedicine domain. Its intricate involvement lies in the synthesis of pharmacotherapeutic agents with multifactorial influences, addressing malignancies, inflammatory anomalies, and cardiac ailments. The unparalleled adaptability exuded by this chemical entity portends an indispensable constituent for progressive exploratory endeavors within the realm of biomedicine.
Synonyms
Decahydro-1,4-naphthalenedicarboxylic Acid; 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid; Decahydro-1,4-naphthalenedicarboxylic Acid; decahydronaphthalene-1,4-dicarboxylic acid
IUPAC Name
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylic acid
Canonical SMILES
C1CCC2C(C1)C(CCC2C(=O)O)C(=O)O
InChI
InChI=1S/C12H18O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h7-10H,1-6H2,(H,13,14)(H,15,16)
InChI Key
FEMXBCRRAJLQAS-UHFFFAOYSA-N
Melting Point
147 °C
Purity
>96.0%(GC)(T)
Appearance
White to Light yellow to Light orange powder to crystal
Storage
Store under inert gas

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:
IF ON SKIN:
Wash with plenty of soap and water.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P362+P364:
Take off contaminated clothing. [As modified by IV ATP].
And wash it before reuse. [Added by IV ATP].

Computed Properties

XLogP3
2.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
226.12050905 g/mol
Monoisotopic Mass
226.12050905 g/mol
Topological Polar Surface Area
74.6Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
269
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
4
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
WO-2021117703-A1 Method for producing polyamide 2019-12-11
JP-2021047313-A Color conversion sheet and light source unit, display and lighting device including it 2019-09-19
WO-2020189556-A1 Polyimide film 2019-03-19
WO-2020189557-A1 Polyimide film 2019-03-19
EP-3816232-A1 Resin composition and molded article 2018-06-27
US-2021163740-A1 Resin composition and molded article 2018-06-27
JP-WO2019188019-A1 Color conversion composition, color conversion sheet, and light source unit, display and illumination device including the same 2018-03-26
WO-2019188019-A1 Color conversion composition, color conversion sheet, and light source unit, display and lighting device each comprising same 2018-03-26
EP-3779529-A1 Color conversion composition, color conversion sheet, and light source unit, display and lighting device each comprising same 2018-03-26
JP-6822554-B2 Color conversion composition, color conversion sheet and light source unit including it, display and lighting equipment 2018-03-26

Literatures

PMID Publication Date Title Journal
18798624 2008-10-15 Nanochannels of two distinct cross-sections in a porous Al-based coordination polymer Journal of the American Chemical Society
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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