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Furfurylideneacetone

HCID 212930
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TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
108811-61-6
Standard-SMILES
CC(=O)C=Cc1ccco1
InChIKey
GBKGJMYPQZODMI-UHFFFAOYSA-N
Summenformel
C8H8O2
Durchschnittliche Molmasse
136,15 g/mol
Monoisotopische Masse
136,05242949

Überblick

Reddish crystalline solid. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
Furfurylideneacetone
IUPAC
4-(furan-2-yl)but-3-en-2-one
Englischer Name
4-(2-Furyl)-3-buten-2-one 95% cis and&
Summenformel
C8H8O2
Molmasse
136.15

Namen und Synonyme

Furfural acetoneDTXSID20253454-(2-Furyl)but-3-en-2-one2-FurfurylideneacetoneMonomer FAMFAM (monomer)Monofurfurylidene acetoneDTXCID305345RefChem:921939210-774-30W86Y87AUR3-Buten-2-one, 4-(2-furanyl)-
Weitere Namen anzeigen
(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

Datenbank-Bezeichner

CAS
108811-61-6、623-15-4
PubChem CID
212930
DTXSID
DTXSID2025345
ChEMBL
CHEMBL3185513
EC Number
210-774-3、663-450-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,4
Polarare Oberfläche (TPSA)
30,2 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
2
Schwere Atome
10
Formalladung
0
Komplexität
149

Experimentelle und physikochemische Eigenschaften

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 · 3 Einträge

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 · 3 Einträge

Reddish crystalline solid. (NTP, 1992)

Reddish solid; [CAMEO] Yellow solid; [Alfa Aesar MSDS]

Amber to brown crystals; Spicy warm cinnamon aroma

Physikochemische Eigenschaften

Schmelzpunkt
34 · 34-41 °C(lit.)
Siedepunkt
227.2 · 227.2±15.0 °C(Predicted)
Dichte
1.073 · 1.073±0.06 g/cm3(Predicted)
Brechungsindex
20 · n20/D 1.565(lit.)
Flammpunkt
220 °F · 220 °F
Aggregatzustand
solid
InChI
1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4-
InChIKey
GBKGJMYPQZODMI-PLNGDYQASA-N
SMILES
CC(=O)\C=C/c1ccco1
LogP
1.794 · 1.794 (est)

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 6 Einträge

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

Gefahrenhinweise

Regulatory Information · 3 Einträge

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 · 1 Eintrag

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.

Air and Water ReactionsSlightly water soluble.
Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (93.2%)

Acute Tox. 4 (100%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

Sicherheitsdaten

wgk
3
RTECS-Nr.
EM9939000
risk_code
22
hazard_code
Xn
Speicherklasse
13 - Non Combustible Solids
Hazard Classifications
Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA] Used in organic synthesis; [NTP]
IFRA Fragrance Standards · 6 Einträge

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 · 3 Einträge

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

Anbieter3 Anbieter

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]

Zugehörige Reaktionen

3
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 1082326
HRID 1082326als Eduktuspto-grants-1996_12
Reaktionsgleichung von HRID 1421554
HRID 1421554als Eduktuspto-grants-2000_06
Reaktionsgleichung von HRID 1973503
HRID 1973503als Eduktuspto-grants-1976_12

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