Pseudoionone
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基本情報
- CAS
68815-62-3- 標準SMILES
CC(=O)/C=C/C=C(\C)CCC=C(C)C- InChIKey
JXJIQCXXJGRKRJ-KOOBJXAQSA-N- 分子式
- C13H20O
- 平均分子量
- 192.3 g/mol
概要
Pseudoionone is a terpene ketone derived from ring cleavage of the apo carotenoid beta-ionone. It has a role as a fragrance. It is functionally related to a beta-ionone.
名称と識別子
- 優先名称
- Pseudoionone
- IUPAC
- (3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
- 英語名
- 3,5,9-Undecatrien-2-one, 6,10-dimethyl-, cyclized, by-products from, fractionation residues
- 分子式
- C13H20O
- 分子量
- 192.2973
名称と別名
Pseudoionone141-10-6Citrylideneacetone6,10-Dimethyl-3,5,9-undecatrien-2-onePseudoiononespsi-Ionone3,5,9-Undecatrien-2-one, 6,10-dimethyl-6,10-Dimethylundeca-3,5,9-trien-2-one2,6-Dimethylundeca-2,6,8-triene-10-one.psi.-Ionone6,10-Dimethyl-3,5,9-undecatriene-2-onepseudo-ionone
名称をさらに表示
3,5,9-Undecatrien-2-one, 6,10-dimethyl-, cyclized, by-products from, fractionation residues
EINECS 205-457-1AI3-22131H1KUL01Y8OCHEBI:67207EC 205-457-1DTXSID7029168PHI-IONONE2-PSEUDOIONONE
データベース識別子
- CAS
68815-62-3- ChEMBL
CHEMBL4469540- ChEBI
CHEBI:67207- UNII
- Z6K5D761AV
- EC Number
- 205-457-1
- Nikkaji
- J1.191F、J103.915F
物性
構造計算による物性補完中
- XLogP
- 3.9
- 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
- 5
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 263
実験および物理化学的性質
FragrancesFragrance substance (Pseudoionone) -> IFRA amendment 40
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.894-0.903
Flavoring AgentsEU Flavoring substances
Solubility
Practically insoluble to insoluble
Soluble (in ethanol)
Boiling Point143-145 º
Melting Point< 25 °C
Refractive Index1.529-1.535
Physical Description
Solid
Pale yellow liquid; Warm floral aroma
物理化学的性質
- EPAの化学物質情報
- 3 · 3,5,9-Undecatrien-2-one, 6,10-dimethyl-, cyclized, by-products from, fractionation residues (68815-62-3)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 384 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315: Causes skin irritation [Warning Skin corrosion/irritation]
危険有害性情報
Regulatory Information
Chemical: 3,5,9-Undecatrien-2-one, 6,10-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11108
3,5,9-Undecatrien-2-one, 6,10-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin corrosion/irritation - Category 2
安全データ
- tsca
- TSCA listed
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
IFRA Fragrance Standards
Pseudoionone
Citrylideneacetone; 2,6-Dimethylundeca-2,6,8-trien-10-one; 6,10-Dimethyl-3,5,9-undecatrien-2-one; 3,5,9-Undecatrien-2-one, 6,10-dimethyl-
IFRA_STD_176.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient_Specification: This material should be used only if it meets the criteria stated in the Standard
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3,5,9-Undecatrien-2-one, 6,10-dimethyl-: ACTIVE
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