Caffeine

Identification

Molecular formula

C₈H₁₀N₄O₂

CAS number

58-08-2

IUPAC name

3-isobutyl-1-methyl-7H-purine-2,6-dione

State

At room temperature, caffeine exists as a solid. It is commonly processed into a powder form for use in food and pharmaceutical products.

Melting point (Celsius)

235.00

Melting point (Kelvin)

508.15

Boiling point (Celsius)

178.00

Boiling point (Kelvin)

451.15

General information

Molecular weight

194.19g/mol

Molar mass

194.1900g/mol

Density

1.2300g/cm³

Appearence

Caffeine appears as a white, odorless, crystalline solid. It has a bitter taste and is commonly used in various beverages like coffee, tea, and soft drinks. In pure form, it is typically a dry powder.

Comment on solubility

Solubility of 3-isobutyl-1-methyl-7H-purine-2,6-dione (C₈H₁₀N₄O₂)

The solubility of 3-isobutyl-1-methyl-7H-purine-2,6-dione, a purine derivative, can be characterized by several key factors:

Polarity: The molecule contains nitrogen and oxygen atoms that can participate in hydrogen bonding, potentially leading to moderate solubility in polar solvents like water.
Hydrophobic Character: The presence of the isobutyl and methyl groups introduces hydrophobic characteristics, which can limit solubility in aqueous environments.
Solvent Interaction: While it may exhibit reasonable solubility in organic solvents, the extent to which it dissolves can vary based on the specific solvent composition.
Temperature Influence: As with many compounds, solubility may increase with temperature, allowing for improved dissolution in both polar and non-polar solvents.

In summary, the solubility of C₈H₁₀N₄O₂ is a balance between its polar and non-polar attributes. As a note, "Like dissolves like," which means that when considering the solubility of this compound, it's essential to match the solvent's nature to the chemical properties of the solute.

Interesting facts

Interesting Facts about 3-Isobutyl-1-methyl-7H-purine-2,6-dione

3-Isobutyl-1-methyl-7H-purine-2,6-dione, often recognized as a derivative of purine, holds intriguing significance in the realm of biochemistry and pharmacology. Here are some captivating aspects to consider:

Structural Significance: This compound features a unique structure that is a modified purine ring, which is essential in many biological processes, particularly in the synthesis of nucleotides – the building blocks of DNA and RNA.
Biological Activity: Research has indicated that compounds similar to 3-isobutyl-1-methyl-7H-purine-2,6-dione can possess various biological activities, including potential anti-inflammatory effects. Such properties may open the door to therapeutic applications.
Role as a Metabolite: It is noteworthy that compounds like this one can act as significant metabolites in various metabolic pathways, influencing how organisms respond to different environmental stimuli.
Research Relevance: Ongoing studies are focusing on the synthesis and modification of this compound to better understand its biological interactions and metabolic pathways, highlighting its importance in drug design and development.
Chemical Family: The purine derivative family, which includes caffeine and various nucleotides, showcases compounds with varying effects on both human health and plant biology, reflecting the interconnectedness of biochemical compounds.

In the words of renowned biochemist Albert Claude, "The theoretician is the architect of the much more complex structure of matter." This statement resonates well with the intricate designs of compounds like 3-isobutyl-1-methyl-7H-purine-2,6-dione, reminding us that understanding such structures is crucial for global advancements in medicinal and environmental chemistry.

Overall, exploring the nuances of this compound reinforces the rich tapestry of chemistry that connects structure, function, and innovation in scientific progress.

Synonyms

3-Isobutyl-1-methylxanthine

IBMX

28822-58-4

isobutylmethylxanthine

Methylisobutylxanthine

1-METHYL-3-ISOBUTYLXANTHINE

1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-

Xanthine, 3-isobutyl-1-methyl-

3-isobutyl-1-methylxanthine (ibmx)

3-Isobutyl-1-methyxanthine

3-isobutyl-1-methyl-7H-xanthine

Methyl-isobutylxanthine

3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione

1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione

3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione

3-Isobutyl 1-methylxanthine

MFCD00005584

CCRIS 4290

NSC 165960

2-Acetoxy-Benzoic Acid

CHEBI:34795

3-Isobutyl-Methylxanthine

C10H14N4O2

EINECS 249-259-3

3,7-Dihydro-3-isobutyl-1-methyl-1H-purine-2,6-dione

3-isobutyl-1-methyl-3,9-dihydro-1H-purine-2,6-dione

3-Isobutyl-1-methyl-xanthine

TBT296U68M

NSC165960

IBMX (GMP)

1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione

NSC-165960

SC 2964

CHEMBL275084

DTXSID0040549

1H-purine-2,6-dione, 3,9-dihydro-1-methyl-3-(2-methylpropyl)-

3-ISOBUTHYL-1-METHYLXANTHINE

SC-2964

1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione

3,7-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione

Isobutyltheophylline

3 Isobutyl 1 methylxanthine

IBM

SMR000326697

SR-01000075185

1 Methyl 3 isobutylxanthine

UNII-TBT296U68M

1zkl

1zkn

3ecn

3itu

3jwr

2hd1

2r8q

3qi4

Spectrum2_001705

Spectrum2_001735

Spectrum3_001958

Spectrum4_001052

Spectrum5_001856

Lopac-I-5879

MolMap_000030

IBMX - Bio-X trade mark

3-Isobutyl-1-methylanxthine

Lopac0_000642

Oprea1_135287

Oprea1_228781

SCHEMBL50315

3-isobutyl-1-methylxantliine

BSPBio_001153

BSPBio_003558

GTPL388

KBioGR_000493

KBioGR_001344

KBioGR_002566

KBioSS_000493

KBioSS_002575

1-methyl-3-isobutyl-xanthine

MLS001056732

MLS001066424

DivK1c_000922

SPECTRUM1505298

SPECTRUM2300204

SPBio_001690

SPBio_001810

DTXCID8020549

BCBcMAP01_000110

BDBM15336

CHEBI:43253

CHEBI:48518

HMS502O04

KBio1_000922

KBio2_000493

KBio2_002566

KBio2_003061

KBio2_005134

KBio2_005629

KBio2_007702

KBio3_000905

KBio3_000906

KBio3_002878

KBio3_003044

3-isobutyl-1-methyl-9H-xanthine

cMAP_000087

NINDS_000922

1-methyl-3-(2-methylpropyl)-1,3,7-trihydropurine-2,6-dione

Bio1_000456

Bio1_000945

Bio1_001434

Bio2_000407

Bio2_000887

HMS1362I15

HMS1792I15

HMS1990I15

HMS2090J10

HMS2231C11

HMS3262A05

HMS3369E16

HMS3403I15

HMS3604D14

HMS3648O18

BCP13248

Tox21_500642

BDBM50027176

CCG-39513

CCG-39624

EX-A10290

HB3000

HSCI1_000261

HY-12318G

PDSP1_000324

PDSP2_000322

s5836

STL558248

AKOS003390599

AKOS015903085

CS-3361

DB07954

FI24659

LP00642

SDCCGSBI-0050622.P003

IDI1_000922

IDI1_002162

NCGC00015559-01

NCGC00015559-02

NCGC00015559-03

NCGC00015559-04

NCGC00015559-05

NCGC00015559-06

NCGC00015559-07

NCGC00015559-08

NCGC00015559-09

NCGC00015559-10

NCGC00015559-11

NCGC00015559-21

NCGC00094009-01

NCGC00094009-02

NCGC00094009-03

NCGC00094009-04

NCGC00094009-05

NCGC00094009-06

NCGC00261327-01

Xanthine, 1-methyl-3-(2-methylpropyl)

AS-71134

BI164529

BP-58719

HY-12318

SY074708

3-isobutyl-1-methyl-7H-purine-2,6-dione

DB-047466

[Eur J Pharmacol 170: 35 (1989)]

CS-0626124

EU-0100642

IBMX(NSC165960; SC2964)?

NS00006455

WLN: T56 BM DN FNVNVJ F1Y1&1 H1

3-Isobutyl-1-methyl-2,6(1H,3H)-purinedione

D71221

I 5879

3-Isobutyl-1-methylxanthine, BioUltra, >=99%

L001156

Q223093

3-Isobutyl-1-methylxanthine - CAS 28822-58-4

SR-01000075185-1

SR-01000075185-6

3-Isobutyl-1-methylxanthine, >=99% (HPLC), powder

BRD-K94979336-001-06-9

BRD-K94979336-001-09-3

1H-Purine-2, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-

IMX;Isobutylmethylxanthine;Methylisobutylxanthine;NSC165960;SC2964

1-methyl-3-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

1-methyl-3-(2-methylpropyl)-2,3,6,9-tetrahydro-1H-purine-2,6-dione

3-isobutyl-1-methyl-7H-xanthine; 3-isobutylmethylxanthine; Xanthine,3-isobutyl-1-methyl

249-259-3

3,9-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione;3-Isobutyl-1-methylxanthine;1-Methyl-3-isobutylxanthine

3,9-Dihydro-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione;IBMX;1-Methyl-3-isobutylxanthine

Solubility of 3-isobutyl-1-methyl-7H-purine-2,6-dione (C8H10N4O2)

Interesting Facts about 3-Isobutyl-1-methyl-7H-purine-2,6-dione

Solubility of 3-isobutyl-1-methyl-7H-purine-2,6-dione (C₈H₁₀N₄O₂)