Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- CC(C)CCCC(C)CC=O
- InChIKey
- UCSIFMPORANABL-UHFFFAOYSA-N
- 分子式
- C10H20O
- 平均分子量
- 156.26 g/mol
- 单同位素质量
- 156.15141526
COMPUTED
结构计算性质
- XLogP
- 3.4
- 极性表面积
- 17.1 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 6
- 重原子
- 11
- 形式电荷
- 0
- 复杂度
- 97
PROPERTIES
实验与物化性质
Density
1.085-1.095
Solubility
13 mg/L @ 20 °C (exp)
Practially insoluble to insoluble in water
Soluble (in ethanol)
Boiling Point
197.00 to 198.00 °C. @ 760.00 mm Hg
270-272º
Refractive Index
1.451-1.457 (25 °C)
Physical Description
Liquid
Clear colourless to pale yellow solution; Onion aroma with fruity undertones
Kovats Retention Index
1156
GHS
GHS分类
GHS Classification
Not Classified；Reported as not meeting GHS hazard criteria by 1521 of 1695 companies
Aggregated GHS information provided per 1695 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1521 of 1695 reports by companies.；There are 2 notifications provided by 174 of 1695 reports by companies with hazard statement code(s).；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: Octanal, 3,7-dimethyl-
Octanal, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanal, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21693
Octanal, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Not Classified
REGULATORY
法规信息
Regulatory Information
Chemical: Octanal, 3,7-dimethyl-
Octanal, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanal, 3,7-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21693
Octanal, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Cellular Locations
Membrane
USES
用途与制造
U.S. Production
2023: 17,614 lb；2022: 28,483 lb；2021: 23,986 lb；2020: 27,081 lb
Consumer Uses
Fragrance
Industry Uses
Fragrance
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Other (requires additional information)
Octanal, 3,7-dimethyl-: ACTIVE
ALIASES
名称与别名
3,7-DimethyloctanalOctanal, 3,7-dimethyl-TetrahydrogeranialDihydrocitronellaltetrahydrocitral6,7-DihydrocitronellalDTXSID4044826BRN 1721497UNII-F32WFZ5HGWF32WFZ5HGWEINECS 227-810-925795-46-4DTXCID2024826FEMA NO. 43484-01-00-03371 (Beilstein Handbook Reference)3,7-DIMETHYLOCTANAL [FHFI]3,7-dimethyl octanalRefChem:919033,7-dimethyl-1-octanal(+-)-3,7-DIMETHYLOCTANAL
REACTIONS
参与反应
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