Basic information
- CAS
20702-77-6- Standard SMILES
COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1O- InChIKey
ITVGXXMINPYUHD-UHFFFAOYSA-N- Molecular formula
- C28H36O15
- Average molar mass
- 612.6 g/mol
- Monoisotopic mass
- 612.20542044
Overview
See also: Neohesperidin dihydrochalcone (annotation moved to).
Names & identifiers
- Preferred name
- Neosperidin dihydrochalcone
- IUPAC
- 1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
- English name
- Neosperidin dihydrochalcone
- Molecular formula
- C28H36O15
- Molecular weight
- 612.58
Names & synonyms
Neosperidin dihydrochalcone3,5-dihydroxy-4-[3-(3-hydroxy-4-methoxyphenyl)propanoyl]phenyl 2-O-(6-deoxyhexopyranosyl)hexopyranosideNeohesperidin Dihydrochalcone (Nhdc)C28H36O15E959NHDHC1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propan-1-oneMLS006011820CHEMBL174778SCHEMBL12749760FEMA 3811DTXSID30860255
Show more names
NEOHESPERIDIN DIHYDROCHALCONENEOHESPERIDINE DIHYDROCHALCONEE-959Neo-DHCnci-c60764Happy SweetNeohesperidin DCNeohesperidin DHCNEOHESPERIDINE DC
HMS5080D12MFCD00023851s2331STL146393Neohesperidin Dihydrochalcone [M+H]+AKOS005721011Dihydrohesperetin-7-O-neohesperidosideSMR004703494
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 245 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 10
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 882
Experimental & physicochemical properties
Melting Point156.00 to 158.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Melting point
- 156 · 156-158 °C(lit.)
- Boiling point
- 927.1 · 927.1±65.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- FEMA
- 3811 · 3811 | NEOHESPERIDIN DIHYDROCHALCONE
- FLAVIS Number
- 16.061 · 16.061 | Neohesperidin dihydrochalcone
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Practically insoluble in water, freely soluble in dimethyl sulfoxide, soluble in methanol, practically insoluble in methylene chloride.
- form
- crystalline
- pka
- 6.85 · 6.85±0.40(Predicted)
- color
- light yellow
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- rtecs
- LZ5785000
- hs_code
- 29389090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesNeohesperidin dihydrochalcone hydrate, is a flavonoid sweetening agent with potent antioxidant activity. It is antioxidant agent. artificial sweetener, especially in chewing gum and dentifrices.
UsesPreparation from Naringen, a flavanone glycoside occurring naturally in grapefruit. It is used as sweetening agent, especially in chewing gum and dentifrices.
General DescriptionOff-white crystals or powder. Insoluble in water.
Preparation methods
PreparationNeosperidin dihydrochalcone is produced from Neohespendin (an isomer of Hesperidin), derived from the peel of the Seville Orange.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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