基本情報
- CAS
25312-34-9- 標準SMILES
CC1=CCCC(C)(C)C1/C=C/C(C)O- InChIKey
PWDOJWCZWKWKSE-BQYQJAHWSA-N- 分子式
- C13H22O
- 平均分子量
- 194.31 g/mol
- 単同位体質量
- 194.16706532
名称と識別子
- 優先名称
- alpha-IONOL
- IUPAC
- (E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
- 英語名
- α-Ionol
- 分子式
- C13H22O
- 分子量
- 194.31
名称と別名
alpha-Ionol25312-34-9(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-olalpha-lonollatilureFEMA No. 3624.alpha.-IonolIonol, alpha-4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-ol3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-BRN 2327829
名称をさらに表示
FEMA 3624α-IonolIONOL, ALPHAα-Ionol, CAS 25312-34-9α-Ionol (Technical Grade)
472-78-6EINECS 246-815-74QI2W5Y52KAI3-36071EINECS 207-455-6IONOL, .ALPHA.-.ALPHA.-IONOL [FHFI]3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
データベース識別子
- CAS
25312-34-9、472-78-6- PubChem CID
- 5363817
- DTXSID
DTXSID60885294- ChEMBL
CHEMBL4445039- ChEBI
CHEBI:191484- UNII
- 4QI2W5Y52K
- EC Number
- 207-455-6、246-815-7
- Nikkaji
- J1.281.530A、J181.800G
物性
構造計算による物性
- XLogP
- 3
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 248
実験および物理化学的性質
Density0.917-0.924
Solubility(in ethanol)
Boiling Point
127.00 °C. @ 15.00 mm Hg
127 °C (15 mm Hg)
Refractive Index1.488-1.492
Physical Descriptioncolourless liquid with a sweeter odour of ionones
Kovats Retention Index
1376；1387；1392；1392
1923；1868；1902；1904；1886；1888
物理化学的性質
- 沸点
- 127 °C15 · 127 °C15 mm Hg(lit.)
- 比重(密度)
- 0.918 g/mL · 0.918 g/mL at 20 °C(lit.)
- FEMA
- 3624 · 3624 | ALPHA-IONOL
- 屈折率
- 20 · n20/D 1.491
- 闪点
- 93.4 °C · 93.4 °C
- 貯蔵温度
- Refrigerator, under inert atmosphere
- 溶解性
- クロロホルム（少量）、メタノール（少量）
- 外見
- 油
- 酸解離定数(Pka)
- 14.4 · 14.40±0.20(Predicted)
- 色
- 無色
- 臭い (Odor)
- 100 %で。イオノン · 100.00%で。イオノン トロピカルスイートフローラル バイオレットウッディ
- においのタイプ
- 花柄
- JECFA Number
- 391 · 391
- BRN
- 2327829 · 2327829
- 化粧品成分の機能
- 香料
- InChI
- 1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
- InChIKey
- PWDOJWCZWKWKSE-BQYQJAHWSA-N
- SMILES
- CC(O)\C=C\C1C(C)=CCCC1(C)C
- LogP
- 4.31 · 4.31
- EPAの化学物質情報
- 3 · 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)- (25312-34-9)
化学的性質
化学的特性α-Ionol has a flavor of ionone, but softer and sweeter.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (259 of 259) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 259 of 259 companies. For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 259 reports by companies from 1 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 259 of 259 reports by companies.；There are 0 notifications provided by 0 of 259 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
Chemical: 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified
法規制情報
Regulatory Information
Chemical: 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
Chemical: 3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 10-23
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EM9630050
- safety_code
- 23-24/25
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsExtracellular；Membrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-: INACTIVE
3-Buten-2-ol, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-: ACTIVE
応用分野
説明α-Ionol has the flavor of ionone, but softer and sweeter.
天然物の起源Reported found in grape, raspberry and raspberry brandy
使用α-Ionol is an intermediate in synthesizing Tabanone (T003450), found in oils of Trifolium pratense L. and is a potential natural antioxidant.
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化合物ノート
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