uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05731335
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IDENTITY
结构与身份
- 标准SMILES
- CC(=O)c1ccco1
- InChIKey
- IEMMBWWQXVXBEU-UHFFFAOYSA-N
- 分子式
- C6H6O2
- 平均分子量
- 110.11 g/mol
- 单同位素质量
- 110.03677943
COMPUTED
结构计算性质
- XLogP
- 0.5
- 极性表面积
- 30.2 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 1
- 重原子
- 8
- 形式电荷
- 0
- 复杂度
- 98
PROPERTIES
实验与物化性质
LogP
0.52
Density
1.102-1.107
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 Point
33 °C
Refractive Index
1.505-1.510
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
GHS
GHS分类
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.
HAZARDS
危害信息
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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 Information
IMAP assessments - Ethanone, 1-(2-furanyl)-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 3 (96.8%)；Acute Tox. 2 (95.6%)；Eye Irrit. 2 (92.9%)；Acute Tox. 2 (96.2%)
REGULATORY
法规信息
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
PHARMACOLOGY
药理信息
Cellular Locations
Cytoplasm；Extracellular
USES
用途与制造
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 Information
Ethanone, 1-(2-furanyl)-: ACTIVE
ALIASES
名称与别名
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)ETHANONEFEMA No. 3163Q5ZRP80K02CHEBI:59983NSC-4665NSC-49133DTXSID0051601RefChem:85001DTXCID1030153
REACTIONS
参与反应
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