Hair Care

Description

Hair Care · CAS 114303-55-8 · C8H10N4O2. UNII 3G6A5W338E. Boiling Point: 178; Boiling Point: 178 °C (sublimes); Melting Point: 460 °F (NTP, 1992).

Identification

CAS Registry Number	114303-55-8
PubChem CID	2519
Molecular formula	C8H10N4O2
IUPAC name	1,3,7-trimethylpurine-2,6-dione
UNII (FDA)	3G6A5W338E
FEMA number	2224

Computed Descriptors

Molecular Weight	194.19
XLogP3	-0.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	194.08037557
Monoisotopic Mass	194.08037557
Topological Polar Surface Area	58.4
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

Boiling Point	178
Boiling Point	178 °C (sublimes)
Melting Point	460 °F (NTP, 1992)
Melting Point	235-237
Melting Point	236.2 °C
Melting Point	238 °C
Melting Point	235 °C
Solubility	10 to 50 mg/mL at 73 °F (NTP, 1992)
Solubility	2.17
Solubility	In water, 2.16X10+4 mg/L at 25 °C

Physical description & handling notes

• Caffeine appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)
• Odorless solid; Slightly soluble in water (1 g/ 46 mL); [Merck Index] White solid; Slightly soluble in water; [MSDSonline]
• Solid
• ODOURLESS WHITE CRYSTALS OR CRYSTALLINE POWDER.
• White, prismatic crystals
• Hexagonal prisms

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents Caffeine for performance
GHS notification summary	0.6% (13 / 2217)

GHS Hazard Classification

GHS notification summary	0.6% (13 / 2217)
Reported hazard statements	H302, H301, H332, H360

Documented Uses

• Occurs naturally in tea leaves, coffee beans, cocoa beans, mate leaves, guarana paste, and kola nuts; [Merck Index] Used in beverages, cardiac and respiratory stimulants, and diuretics; [HSDB] Also used in cosmetics; [eChemPortal: SIDSUNEP]
• Caffeine is a substance in wide use. It is predominantly used in the food sector and pharma sector (80% and 16% rspectively). A smaller part is used in cosmetics (3%) or in technical applications (1%). Furthermore caffeine is a naturally occurring substance in various plant species (e.g. 0.9 to 2.6% in green coffee beans). It is a component in coffee, tea and cocoa.
• Stimulant for central nervous and respiratory systems; cardiac and respiratory stimulant; diuretic
• For more Uses (Complete) data for CAFFEINE (7 total), please visit the HSDB record page.
• Caffeine is a central nervous system (CNS) stimulant, having the effect of temporarily warding off drowsiness and restoring alertness. For management of fatigue, orthostatic hypotension, and for the short term treatment of apnea of prematurity in infants.
• Natural products -> Stimulants -> Nervous System -> Psychoanaleptics -> Psycostimulants, agents used for ADHD and nootropics -> Xanthine derivatives

Synonyms

caffeine; 58-08-2; Guaranine; 1,3,7-Trimethylxanthine; Methyltheobromine; Theine; Thein; Cafeina; Caffein; Cafipel; Koffein; Mateina; Alert-pep; Coffeine; Anhydrous caffeine; Refresh'n

Frequently Asked Questions

What are the CAS number and molecular formula of Hair Care?

CAS 114303-55-8; molecular formula C8H10N4O2; molecular weight — g/mol.

What other names is Hair Care known by?

caffeine, 58-08-2, Guaranine, 1,3,7-Trimethylxanthine, Methyltheobromine, Theine.

What is the regulatory status of Hair Care?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Hair Care classified as hazardous?

0.6% of GHS notifications report no hazard classification (13 of 2217).

What are the key physical properties of Hair Care?

Boiling Point: 178; Boiling Point: 178 °C (sublimes); Melting Point: 460 °F (NTP, 1992); Melting Point: 235-237.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.