基本情報
- CAS
3777-69-3- 標準SMILES
CCCCCc1ccco1- InChIKey
YVBAUDVGOFCUSG-UHFFFAOYSA-N- 分子式
- C9H14O
- 平均分子量
- 138.21 g/mol
- 単同位体質量
- 138.10446507
概要
2-pentylfuran is a member of the class of furans that is furan in which the hydrogen at position 2 is replaced by a pentyl group. It is found in many heat-processed foods and drinks. It has a role as a plant growth stimulator, a volatile oil component, a flavouring agent, an insect repellent, an Aspergillus metabolite, a bacterial metabolite and a human urinary metabolite.
名称と識別子
- 優先名称
- 2-Pentylfuran
- IUPAC
- 2-pentylfuran
- 現地名
- 2-ペンチルフラン
- 英語名
- 2-Pentylfuran
- 分子式
- C9H14O
- 分子量
- 138.21
名称と別名
2-PENTYLFURAN3777-69-32-Amylfuran2-n-PentylfuranFuran, 2-pentyl-FEMA No. 3317DTXSID90476796I0QAJ1JZQCHEBI:89197DTXCID7027679RefChem:477892223-234-7
名称をさらに表示
2-ペンチルフラン2-アミルフラン2-N-アミルフランFEMA 33172-pentylfuraneFMEA 3317PENTYLFURANE2-pentyl-fura2-N-AMYLFURAN
Furan, pentyl-PENTYLFURAN2-Pentylfuran (natural)MFCD00036497UNII-6I0QAJ1JZQ2-pentyl-furanTox21_303542NCGC00257337-01
データベース識別子
- CAS
3777-69-3、64079-01-2- PubChem CID
- 19602
- DTXSID
DTXSID9047679- ChEMBL
CHEMBL3182720- ChEBI
CHEBI:89197- UNII
- 6I0QAJ1JZQ
- EC Number
- 223-234-7
- Nikkaji
- J45.602K
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 13.1 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
- 4
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 80.8
実験および物理化学的性質
Chemical ClassesOther Classes -> Ethers, Other
FragrancesFragrance Ingredient (2-Pentylfuran) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.886-0.893
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
Slightly soluble in water
Soluble (in ethanol)
Boiling Point
64.00 to 66.00 °C. @ 23.00 mm Hg
58-60 °C (10 mm Hg)
Refractive Index1.445-1.451
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Colourless liquid; Fruity aroma
物理化学的性質
- 沸点
- 64 · 64-66 °C/23 mmHg (lit.)
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 0.2% (3 of 1459) of reports.
Warning
H226 (11.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1459 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Furan, 2-pentyl-
Regulation (EC) No 1331/2008
Furan, 2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Furan, 2-pentyl-: Environment tier I assessment
Hazards Summary
No significant adverse effects observed in 13-week oral study of rats (average daily intake approximately 25 mg/kg); Furan-substituted aliphatic hydrocarbons have not been evaluated for safe use as flavoring agents due to unresolved toxicological concerns, mainly being the carcinogenicity of furan in animal experiments; [JECFA] May cause irritation; Harmful by ingestion; [Alfa Aesar MSDS] See 2-Propylfuran.
Hazard Classes and CategoriesFlam. Liq. 3 (11.7%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- LU5187000
- ridadr
- UN 1993 3/PG 3
- 毒性
- LD50 orl-mus: 1200 mg/kg DCTODJ 3,249,80
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
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 InformationFuran, 2-pentyl-: ACTIVE
応用分野
用途有機合成原料、香料材料。
天然物の起源Reported found in over 100 food and beverages including coffee, roasted filberts, many berries, currants, guava, grapes, melon, asparagus, cabbage, kohlrabi, celery, cucumber, potato, tomato, Scotch spearmint oil, parsley, breads, yogurt, butter, boiled egg, fish, fish oil, cooked meats, cocoa, coffee, tea, roasted peanuts, pecan, popcorn, potato chips, oats, soybean, avocado, prunes, mushroom, sesame seed oil, mango, cauliflower, broccoli, walnut, fig, coriander seed, rice, sweet potato, calamus, licorice, buckwheat, sweet corn, malt, wort, cassava, endive, clary sage, shrimp, nectarines, okra, crab, clam, anise hyssop, maté, Roman chamomile oil, angelica root oil and mastic gum oil.
一般的な説明2-Pentylfuran is produced by Aspergillus fumigatus in vitro, when cultured on blood agar, nutrient agar and other medically important fungi includingAspergillus flavus, Aspergillus niger, Scedosporum apiospermumandFusariumspecies.
調製方法
製造方法From 2-furyl-1-pentene by catalytic reduction with Raney-Ni.
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