基本情報
- 標準SMILES
CC(=O)c1ccco1- InChIKey
IEMMBWWQXVXBEU-UHFFFAOYSA-N- 分子式
- C6H6O2
- 平均分子量
- 110.11 g/mol
- 単同位体質量
- 110.03677943
名称と識別子
- 優先名称
- 2-Acetylfuran
- IUPAC
- 1-(furan-2-yl)ethanone
- 現地名
- 2-アセチルフラン
- 英語名
- 2-Acetylfuran
- 分子式
- C6H6O2
- 分子量
- 110.11
名称と別名
2-Acetylfuran1192-62-71-(furan-2-yl)ethanoneAcetylfuran2-Furyl methyl ketoneEthanone, 1-(2-furanyl)-1-(2-Furyl)ethanoneMethyl 2-furyl ketoneKetone, 2-furyl methyl2-Furylethanone1-(Furan-2-yl)ethan-1-one1-(2-FURANYL)ETHANONE
名称をさらに表示
2-アセチルフランメチル2-フラニルケトンメチル(2-フリル)ケトンメチル2-フリルケトン1-(フラン-2-イル)エタノン(2-フラニル)(メチル)ケトン2-フリル(メチル)ケトン2-フリルメチルケトン1-(2-フリル)エタノン1-(2-フラニル)エタノン2‐アセチルフランアセチルフラン2-アセチルフラン, 99%2-アセチルフラン/ 99%1-(2-フリル)アセトアルデヒド1-(フラン-2-イル)エタン-1-オン2-furylACFFEMA 31632-Acetyfuran2-furylmethyl2-acetylfurane
FEMA No. 3163Q5ZRP80K02CHEBI:59983NSC-4665NSC-49133DTXSID0051601RefChem:85001DTXCID1030153
データベース識別子
- CAS
1192-62-7- PubChem CID
- 14505
- DTXSID
DTXSID0051601- ChEBI
CHEBI:59983- UNII
- Q5ZRP80K02
- EC Number
- 214-757-1
- Nikkaji
- J45.573C
物性
構造計算による物性
- XLogP
- 0.5
- 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
- 1
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 98
実験および物理化学的性質
LogP0.52
Density1.102-1.107
Solubility
Very slightly soluble in water; Slightly soluble in propylene glycol, vegetable oils
Soluble (in ethanol)
Boiling Point
67.00 °C. @ 10.00 mm Hg
67 °C (10 mm Hg)
Melting Point33 °C
Refractive Index1.505-1.510
Physical Description
Solid
Yellow to brown liquid; Coffee-like aroma
Kovats Retention Index
879；878；892；881；887；892；884；883；882；882；882；890；876；882；886；887；889；895；896；893
914；925；906；888；925；910；916；929；927；910；910；910；910.6；908；909；915；923；904；923；907
1511；1519；1501；1488；1500；1500；1510；1510；1496；1507；1475；1489；1497；1500；1479；1475；1511；1511；1498；1489
物理化学的性質
- 融点
- 26 · 26-28 °C(lit.)
- 沸点
- 67 °C10 · 67 °C10 mm Hg(lit.)
- 比重(密度)
- 1.098 g/mL · 1.098 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.5070(lit.)
- FEMA
- 3163 · 3163 | 2-FURYL METHYL KETONE
- 闪点
- 160 °F · 160 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 51.2 mg/mL · >51.2 mg/mL in DMSO; >52 mg/mL in EtOH
- 外見
- 液体または低融点固体
- 色
- 薄い黄色からオレンジ色、時間の経過とともに暗くなります
- 比重
- 1.098 · 1.098
- 臭い (Odor)
- 1 %。スイートバルサム · ジプロピレングリコール中1.00%。スイートバルサム アーモンド ココア キャラメル コーヒー
- においのタイプ
- バルサミコ
- 由来生物
- synthetic
- 爆発限界(explosive limit)
- 2.1 · 2.1-15.2%(V)
- 水溶解度
- 水に不溶。
- JECFA Number
- 1503 · 1503
- BRN
- 107909 · 107909
- 主な用途
- 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
- 化粧品成分の機能
- 香料
- InChI
- 1S/C6H6O2/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
- InChIKey
- IEMMBWWQXVXBEU-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccco1
- LogP
- 0.52 · 0.52
- CAS データベース
- 1192 · 1192-62-7(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Ethanone, 1-(2-furanyl)-(1192-62-7)
- EPAの化学物質情報
- 2 · 2-Acetylfuran (1192-62-7)
化学的性質
化学的特性2-Acetylfuran is a gold-colored solid with an odor of sweet balsam almond cocoa, caramel coffee. It is incompatible with strong oxidizing agents, strong reducing agents, and strong bases. It is combustible. On decomposition, 2-acetylfuran releases carbon monoxide and carbon dioxide. It is insoluble in water, but soluble in alcohol, dipropylene glycol, and ethyl ether. natural products exist in the volatile aroma components of coffee, tomatoes, beer, green tea, raisins and potato chips, etc.
安全と法規制
GHS分類
GHS Classification
Danger
H301 (96.8%): Toxic if swallowed [Danger Acute toxicity, oral]；H310 (95.6%): Fatal in contact with skin [Danger Acute toxicity, dermal]；H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (96.2%): Fatal if inhaled [Danger Acute toxicity, inhalation]
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P320, P321, P330, P337+P317, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1517 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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: Ethanone, 1-(2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furyl methyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanone, 1-(2-furanyl)-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (96.8%)；Acute Tox. 2 (95.6%)；Eye Irrit. 2 (92.9%)；Acute Tox. 2 (96.2%)
法規制情報
Regulatory Information
Chemical: Ethanone, 1-(2-furanyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Furyl methyl ketone: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OB3870000
- ridadr
- UN 2811 6.1/PG 2
- 毒性
- rat,LC50,inhalation,1130mg/m3/4H (1130mg/m3),BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLDLUNGS, THORAX, OR RESPIRATION: DYSPNEA,National Technical Information Service. Vol. OTS0559116,
- hs_code
- 29321900
- risk_code
- 20/21-25-41-36/37-23/25
- 化審法
- (5)-3346
- hazard_code
- T
- hazard_note
- Toxic
- safety_code
- 26-36/37/39-45-39-38-28A
- hazard_class
- 6.1
- packing_group
- II
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 2 OralAcute Tox. 3 DermalEye Irrit. 2
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
薬理情報
Cellular LocationsCytoplasm；Extracellular
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationEthanone, 1-(2-furanyl)-: ACTIVE
応用分野
用途食品および香粧品向け香料に使われるほか、セファロスポリンなどの抗生物質の原料となる。
天然物の起源2-Acetylfuran is the most abundant flavour compound in Tamarind, where its aroma, in conjunction with alpha-terpineol, citral and some trace pyrazines, contributes to the flavour.Reported found as a constituent in coffee aroma; also isolated from beech and oak wood tar oils; an aroma component of yellow passion fruit (Passiflora edulis f. flavicarpa); also a volatile flavor component of potato chips. Also reported in tomato paste, roasted beef, grilled pork, beer, rum, red wine and green tea.
使用2-Acetylfuran is a widely used reagent in manufacturing pharmaceuticals and aroma compounds.
一般的な説明2-Furyl methyl ketone is a volatile heterocyclic flavor compound that may be formed in food due to Maillard reaction. It has been reported in roasted sesame seeds, fried beef and sweet corn products.
調製方法
製造方法2-Acetylfuran is synthesized from furan and acetyl chloride by a Friedel–Kraft condensation.
上流・下流製品情報
上流原料
下流製品
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補足説明
定義ChEBI: 2-acetylfuran is a furan carrying an acetyl substituent at the 2-position. Used in the production of the antibiotic cefuroxime (CHEBI:3515). It is a member of furans, a methyl ketone and an aromatic ketone.
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