基本情報
- 標準SMILES
CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C- InChIKey
JZQOJFLIJNRDHK-CMDGGOBGSA-N- 分子式
- C14H22O
- 平均分子量
- 206.32 g/mol
- 単同位体質量
- 206.16706532
名称と識別子
- 優先名称
- alpha-Irone
- IUPAC
- (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
名称と別名
alpha-Irone79-69-6Methyl alpha-ionone6-Methyl-alpha-ionone4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-oneFEMA No. 25974-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-oneDTXSID4047042CHEBI:10284DTXCID10196549(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-oneO3M0L879K6
名称をさらに表示
RefChem:915528201-219-66-MethyliononeIrone4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-onealpha-Ironalpha-Ionone, methyl-6-Methyl ionone
データベース識別子
- CAS
1335-94-0、79-69-6- PubChem CID
- 5371002
- DTXSID
DTXSID4047042- ChEMBL
CHEMBL3183603- ChEBI
CHEBI:10284- EC Number
- 201-219-6
- Nikkaji
- J4.239K
物性
構造計算による物性
- XLogP
- 3.2
- 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
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 307
実験および物理化学的性質
Density0.932-0.939
Solubility
110 mg/L @ 20 °C (exp)
1 ml in 4 ml 70% alcohol (in ethanol)
Boiling Point
110.00 to 112.00 °C. @ 3.00 mm Hg
110 -112 °C (3.2 mm Hg)
Melting Point< 25 °C
Refractive Index1.497-1.503
Physical Description
Solid
colourless to pale yellow liquid
Kovats Retention Index1545.9
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 78.5% (1323 of 1686) of all reports.
H412 (17.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1686 reports by companies from 6 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1323 of 1686 reports by companies.；There are 5 notifications provided by 363 of 1686 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.
Warning
危険有害性情報
Regulatory Information
Chemical: 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-
Chemical: Irone
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 09-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19700
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - Ionones: Human health tier II assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
IMAP assessments - Ionones: Human health tier II assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories
Aquatic Chronic 3 (17.7%)
Skin irritation - category 2；Skin sensitisation - category 1
Skin irritation - category 2；Skin sensitisation - category 1
法規制情報
Regulatory Information
Chemical: 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-
Chemical: Irone
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 09-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19700
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: ACTIVE
Irone: ACTIVE
関連反応
6 件
関連ノート
読み込み中…