基本情報
- CAS
108811-61-6- 標準SMILES
CC(=O)C=Cc1ccco1- InChIKey
GBKGJMYPQZODMI-UHFFFAOYSA-N- 分子式
- C8H8O2
- 平均分子量
- 136.15 g/mol
- 単同位体質量
- 136.05242949
概要
Reddish crystalline solid. (NTP, 1992)
名称と識別子
- 優先名称
- Furfurylideneacetone
- IUPAC
- 4-(furan-2-yl)but-3-en-2-one
- 英語名
- 4-(2-Furyl)-3-buten-2-one 95% cis and&
- 分子式
- C8H8O2
- 分子量
- 136.15
名称と別名
Furfural acetoneDTXSID20253454-(2-Furyl)but-3-en-2-one2-FurfurylideneacetoneMonomer FAMFAM (monomer)Monofurfurylidene acetoneDTXCID305345RefChem:921939210-774-30W86Y87AUR3-Buten-2-one, 4-(2-furanyl)-
名称をさらに表示
(Z)-4-(furan-2-yl)but-3-en-2-one3-Buten-2-one, 4-(2-furanyl)-, (3Z)-4-(2-Furyl)-3-buten-2-one 95% cis and&3-Buten-2-one, 4-(2-furanyl)-, (3Z)- (9CI)4-(2-furyl)-3-buten-2-one, predominantly cisJR-6708, (E)-4-(Furan-2-yl)but-3-en-2-one, 97%4-(2-Furyl)-3-buten-2-one, predominantly cis 95%4-(2-FURYL)-3-BUTEN-2-ONE, 95%, PREDOMIN ANTLY CIS4-(2-Furyl)-3-buten-2-one, predominantly cis
3-Buten-2-one, 4-(2-furyl)-4-(2-Furyl)-3-buten-2-one623-15-4FEMA No. 2495FurfurylideneacetoneMonofurfurylideneacetoneFURFURALACETONEfurfurylidene acetone
データベース識別子
- CAS
108811-61-6、623-15-4- PubChem CID
- 212930
- DTXSID
DTXSID2025345- ChEMBL
CHEMBL3185513- EC Number
- 210-774-3、663-450-2
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 30.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 149
実験および物理化学的性質
Chemical ClassesOther Classes -> Other Organic Compounds
FragrancesFragrance substance (Furfurylidene acetone) -> IFRA amendment 43
LogP1.35
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.0496 at 135 °F (NTP, 1992) - Denser than water; will sink
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble (1-10 mg/ml) (NTP, 1992)
Insoluble in water
Soluble (in ethanol)
Flash Pointgreater than 200 °F (NTP, 1992)
Boiling Point234 to 239 °F at 10 mmHg ; decomposes at 444 °F (NTP, 1992)
Melting Point102 to 104 °F (NTP, 1992)
Vapor Pressure0.33 [mmHg]
Physical Description
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 6.3% (90 of 1422) of reports.
Warning
H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1422 reports by companies from 6 notifications to the ECHA C&L Inventory.
Warning
危険有害性情報
Regulatory Information
Chemical: 3-Buten-2-one, 4-(2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-2-one, 4-(2-furanyl)-: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThis chemical is flammable. (NTP, 1992)
Hazards SummaryFuran-substituted flavoring agents have not been evaluated for safe use as flavoring agents due to unresolved toxicological concerns, mainly being the carcinogenicity of furan; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Reactive GroupEthers
Reactivity Profile
An aldehyde and a ketone. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.
化学と産業
用途と製造
UsesUsed as a flavoring agent; [FDA] Used in organic synthesis; [NTP]
IFRA Fragrance Standards
Furfurylidene acetone
3-Buten-2-one, 4-(2-furanyl)-; Furfuralacetone; 4-(2-Furyl)-3-buten-2-one
IFRA_STD_144.pdf
43
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Buten-2-one, 4-(2-furanyl)-: ACTIVE
応用分野
一般的な説明4-(2-Furyl)-3-buten-2-one participates in base catalyzed aldol condensation of furfurals with acetone or propanal. It also participates in aldol-condensation and hydrogenation reactions of synthetic bio-oils at 100°C and 400 psi in a biphasic system of decalin/water.
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関連反応
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化合物ノート
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