Betanin
Basic information
- CAS
7659-95-2- Standard SMILES
O=C(O)C1=N[C@H](C(=O)O)CC(/C=C/N2c3cc(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C[C@H]2C(=O)O)=C1- InChIKey
CTMLKIKAUFEMLE-FTNGGYTGSA-N- Molecular formula
- C24H26N2O13
- Average molar mass
- 550.5 g/mol
- Monoisotopic mass
- 550.14348889
Overview
betanin has been reported in Portulaca jacobseniana, Hylocereus polyrhizus, and other organisms with data available.
Names & identifiers
- Preferred name
- Betanin
- IUPAC
- (2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
- English name
- BETANIN
- Molecular formula
- C24H26N2O13
- Molecular weight
- 550.47
Names & synonyms
BetaninePhytolaccanin7659-95-25YJC992ZP6DTXSID80997924Betanidin 5-beta-D-glucopyranosideNSC-170989(2S)-4-[(E)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid(S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid(S-(R*,R*-(E,E)))-2-Carboxy-1-((2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene)-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indolium hydroxide, inner salt2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R*))-(2S)-4-((E)-2-((2S)-2-carboxy-6-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydroindol-1-yl)ethenyl)-2,3-dihydropyridine-2,6-dicarboxylic acid
Show more names
Beetroot RedNsc170989Betanin Phytolaccanin
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 247 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 8
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,060
Experimental & physicochemical properties
CosmeticsCosmetic colorant
Food AdditivesFoods -> FDA Regulatory Status of Color Additives
Physicochemical properties
- Boiling point
- 983.5 · 983.5±75.0 °C(Predicted)
- Density
- 1.81 · 1.81±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Water (Slightly)
- pka
- -2.27 · -2.27±0.40(Predicted)
- form
- Solid
- color
- Dark Red
- Cosmetics Ingredients Functions
- COLORANT
- InChIKey
- DHHFDKNIEVKVKS-UWTTYFQQSA-N
- SMILES
- O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2=CC(CC(C([O-])=O)/[N+]3=C\C=C4C=C(C(O)=O)NC(C(O)=O)C\4)=C3C=C2O)O[C@@H]1CO
- LogP
- -3.055 · -3.055 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (6 of 6) of all reports.
Not Classified
Aggregated GHS information provided per 6 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2,6-Pyridinedicarboxylic acid, 4-[2-[2-carboxy-5-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
2,6-Pyridinedicarboxylic acid, 4-2-(2S)-2-carboxy-5-(.beta.-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-ylethenyl-2,3-dihydro-, (2S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- rtecs
- US7968100
- hs_code
- 32041200
- safety_code
- 24/25-25-24
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Cosmetic colorant
Applications
UsesBetanin is a glycosidic, indoline pigment that derives from red beets. Betanin has been used as a building block for chemical synthesis, as a food additive, and in analytical, material, and biological studies. This same product was formerly listed as CDS000584, offered red beet extract diluted with dextrin. Betanin is susceptible to degradation in light and elevated temperatures. When kept dry, it is stable to oxygen.
Upstream & downstream products
Upstream raw materials
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Compound notes
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