基本情報
- CAS
3604-90-8- 標準SMILES
CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C- InChIKey
PRDJTOVRIHGKNU-ZWERVMMHSA-N- 分子式
- C33H44O
- 平均分子量
- 456.7 g/mol
- 単同位体質量
- 456.33921602
概要
Citranaxanthin is an apo carotenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 1'- and 6'-positions. It has a role as a food colouring. It is an enone and an apo carotenoid.
名称と識別子
- 優先名称
- Citranaxanthin
- IUPAC
- (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
- 現地名
- (3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-テトラメチル-20-(2,6,6-トリメチル-1-シクロヘキセン-1-イル)-3,5,7,9,11,13,15,17,19-イコサノナエン-2-オン
- 英語名
- (E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexenyl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one
- 分子式
- C33H44O
- 分子量
- 456.7
名称と別名
citranaxanthin3604-90-83,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E,5E,7E,9E,11E,13E,15E,17E,19E)-4QIX1TA44L(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohexen-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-one(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-tetramethyl-20-(2,6,6-trimethylcyclohex-1-en-1-yl)icosa-3,5,7,9,11,13,15,17,19-nonaen-2-oneCHEBI:53217DTXSID20883993RefChem:126516DTXCID101023468222-762-5(E)-5,9,14,18-Tetramethyl-20-(2,6,6-trimethylcyclohexenyl)-3,5,7,9,11,13,15,17,19-icosanonaen-2-one
名称をさらに表示
シトラナキサンチン(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-テトラメチル-20-(2,6,6-トリメチル-1-シクロヘキセン-1-イル)イコサ-3,5,7,9,11,13,15,17,19-ノナエン-2-オン(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-テトラメチル-20-(2,6,6-トリメチル-1-シクロヘキセン-1-イル)-3,5,7,9,11,13,15,17,19-イコサノナエン-2-オン(3E,5E,7E,9E,11E,13E,15E,17E,19E)-5,9,14,18-テトラメチル-20-(2,6,6-トリメチルシクロヘキサ-1-エン-1-イル)イコサ-3,5,7,9,11,13,15,17,19-ノナエン-2-オン
物性
構造計算による物性
- XLogP
- 10.5
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 10
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 1,000
物理化学的性質
- 沸点
- 612.8 · 612.8±24.0 °C(Predicted)
- 比重(密度)
- 0.947 · 0.947±0.06 g/cm3(Predicted)
- InChIKey
- PRDJTOVRIHGKNU-ZWERVMMHSA-N
- SMILES
- CC(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)(C)CCCC=1C
- LogP
- 10.417 · 10.417 (est)
- EPAの化学物質情報
- 3 · 3,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E,5E,7E,9E,11E,13E,15E,17E,19E)- (3604-90-8)
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 100% (104 of 104) of all reports.
Not Classified
Aggregated GHS information provided per 104 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 3,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E,5E,7E,9E,11E,13E,15E,17E,19E)-
Regulation (EC) No 178/2002 (amended)
3,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E,5E,7E,9E,11E,13E,15E,17E,19E)-: 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
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
Use ClassificationFood Additives -> COLOUR -> JECFA Functional Classes
General Manufacturing Information3,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E,5E,7E,9E,11E,13E,15E,17E,19E)-: ACTIVE
応用分野
使用Citranxanthin is an antioxidant β-carotene (C184250) found in plants such as tomatoes, kale and papaya, as well as in the yolks of fertile chicken eggs.
調製方法
純化方法Purify it by chromatography on a column of 1:1 MgO and HyfloSupercel (diatomaceous filter aid). Crystallise it from pet ether. Store it in the dark under N2 or Ar at 0o. Crocetin diethyl ester (8,8'-diapo-
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補足説明
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