基本情報
- CAS
20702-77-6- 標準SMILES
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O- InChIKey
ITVGXXMINPYUHD-CUVHLRMHSA-N- 分子式
- C28H36O15
- 平均分子量
- 612.6 g/mol
- 単同位体質量
- 612.20542044
概要
Neohesperidin dihydrochalcone appears as off-white crystals or powder. Insoluble in water. (NTP, 1992)
名称と識別子
- 優先名称
- Neohesperidin dihydrochalcone
- IUPAC
- 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one
- 現地名
- ネオヘスペリジン ジヒドロカルコン 水和物
- 英語名
- Neosperidin dihydrochalcone
- 分子式
- C28H36O15
- 分子量
- 612.58
名称と別名
neohesperidin dihydrochalcone20702-77-6NhdcNeohesperidin dcNeohesperidin dhcCitrosaNeohesperidine dihydrochalconeneohesperidine DCDTXSID3025706neohesperidin dihydrochaloneNCI-C60764FEMA NO. 3811
名称をさらに表示
ネオヘスペリジン ジヒドロカルコン 水和物1-[4-[2-O-(α-L-ラムノピラノシル)-β-D-グルコピラノシルオキシ]-2,6-ジヒドロキシフェニル]-3-(3-ヒドロキシ-4-メトキシフェニル)-1-プロパノン1-[4-[[2-O-(6-デオキシ-α-L-マンノピラノシル)-β-D-グルコピラノシル]オキシ]-2,6-ジヒドロキシフェニル]-3-(3-ヒドロキシ-4-メトキシフェニル)-1-プロパノン3,5-ジヒドロキシ-4-(3-ヒドロキシ-4-メトキシヒドロシンナモイル)フェニル2-O-(6-デオキシ-α-L-マンノピラノシル)-β-D-グルコピラノシド1-[4-[2-O-(6-デオキシ-α-L-マンノピラノシル)-β-D-グルコピラノシルオキシ]-2,6-ジヒドロキシフェニル]-3-(3-ヒドロキシ-4-メトキシフェニル)プロパン-1-オン1-{4-[2-O-(6-デオキシ-α-L-マンノピラノシル)-β-D-グルコピラノシル]オキシ-2,6-ジヒドロキシフェニル}-3-(3-ヒドロキシ-4-メトキシフェニル)プロパン-1-オンネオヘスペリジンジヒドロカルコンネオヘスペリジン ジヒドロカルコンネオヘスペリジンジヒドロカルコン水和物1-(4-{[2-O-(6-デオキシ-α-L-マンノピラノシル)-β-D-グルコピラノシル]オキシ}-2,6-ジヒドロキシフェニル)-3-(3-ヒドロキシ-4-メトキシフェニル)プロパン-1-オン
物性
構造計算による物性
- XLogP
- -0.3
- 極性表面積
- 245 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 15
- 回転可能結合数
- 10
- 重原子数
- 43
- 形式電荷
- 0
- 複雑度
- 882
実験および物理化学的性質
FragrancesFragrance Ingredient (Neohesperidin dihydrochalcone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble (<1 mg/ml) (NTP, 1992)
Freely soluble in hot water, very slightly soluble in cold water, practically insoluble in ether and benzene
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point313 to 313 °F (NTP, 1992)
Physical Description
Neohesperidin dihydrochalcone appears as off-white crystals or powder. Insoluble in water. (NTP, 1992)
Off-white, odourless, crystalline powder. Approximately between 1 000 and 1 800 times as sweet as sucrose
物理化学的性質
- 融点
- 156 · 156-158 °C(lit.)
- 沸点
- 927.1 · 927.1±65.0 °C(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 99% (101 of 102) of all reports.
Not Classified
Aggregated GHS information provided per 102 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: 1-[4-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one (EC: 243-978-6)
1-Propanone, 1-4-2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyloxy-2,6-dihydroxyphenyl-3-(3-hydroxy-4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThe flash point of this material has not been determined, but it is probably combustible. (NTP, 1992)
Reactive GroupAlcohols and Polyols
Reactivity Profile
NEOHESPERIDIN DIHYDROCHALCONE is a ether-alcohol derivative. The ether being relatively unreactive. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert alcohols to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesNot Classified
安全と保護具
化学と産業
用途と製造
Use Classification
Food additives
Fragrance Ingredients
応用分野
使用Neohesperidin dihydrochalcone hydrate, is a flavonoid sweetening agent with potent antioxidant activity. It is antioxidant agent. artificial sweetener, especially in chewing gum and dentifrices.
使用Preparation from Naringen, a flavanone glycoside occurring naturally in grapefruit. It is used as sweetening agent, especially in chewing gum and dentifrices.
一般的な説明Off-white crystals or powder. Insoluble in water.
調製方法
製造方法Neosperidin dihydrochalcone is produced from Neohespendin (an isomer of Hesperidin), derived from the peel of the Seville Orange.
Neohesperidin dihydrochalcone is synthesized commercially from either of the bitter-flavanones neohesperidin or naringin by catalytic hydrogenation under alkaline conditions in a process first described in the 1960s, in which neohesperidin is purified by recrystallization from water solutions.Neohesperidin dihydrochalcone is obtained by the alkaline hydrogenation of neohesperidin.
上流・下流製品情報
上流原料
サプライヤー100 社
関連反応
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化合物ノート
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