기본 정보
- CAS
20702-77-6- 표준 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- 분자식
- C28H36O15
- 평균 분자량
- 612.6 g/mol
- 단동위원소 질량
- 612.20542044
개요
Neohesperidin dihydrochalcone appears as off-white crystals or powder. Insoluble in water. (NTP, 1992)
이름 및 식별자
- 우선 이름
- 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
- 현지명
- 네오헤스페리딘다이하이드로칼콘
- 영어명
- Neosperidin dihydrochalcone
- 분자식
- C28H36O15
- 분자량
- 612.58
이름 및 동의어
neohesperidin dihydrochalcone20702-77-6NhdcNeohesperidin dcNeohesperidin dhcCitrosaNeohesperidine dihydrochalconeneohesperidine DCDTXSID3025706neohesperidin dihydrochaloneNCI-C60764FEMA NO. 3811
이름 더 보기
네오헤스페리딘다이하이드로칼콘FEMA 3811E-959Neo-DHCHappy Sweet
3X476D83QV1-[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-oneDTXCID305706CHEBI:835351-Propanone, 1-[4-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-Glucopyranoside, 3,5-dihydroxy-4-(3-hydroxy-4-methoxyhydrocinnamoyl)phenyl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, beta-D-1-Propanone, 1-(4-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-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
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 245 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 15
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 43
- 형식 전하
- 0
- 복잡도
- 882
실험 및 물리화학적 성질
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
물리화학적 성질
- 녹는점
- 156 · 156-158 °C(lit.)
- 끓는 점
- 927.1 · 927.1±65.0 °C(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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
안전 및 보호
화학 및 산업
용도 및 제조
Use Classification
Food additives
Fragrance Ingredients
응용 분야
용도Neohesperidin dihydrochalcone hydrate, is a flavonoid sweetening agent with potent antioxidant activity. It is antioxidant agent. artificial sweetener, especially in chewing gum and dentifrices.
용도Preparation from Naringen, a flavanone glycoside occurring naturally in grapefruit. It is used as sweetening agent, especially in chewing gum and dentifrices.
일반 설명Off-white crystals or powder. Insoluble in water.
제조 방법
생산 방법Neohesperidin 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.
Neosperidin dihydrochalcone is produced from Neohespendin (an isomer of Hesperidin), derived from the peel of the Seville Orange.
상·하류 제품 정보
상류 원료
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