Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D
查看
IDENTITY
结构与身份
- 标准SMILES
- CC(=O)CCCC(C)CCC=C(C)C
- InChIKey
- LGVYUZVANMHKHV-UHFFFAOYSA-N
- 分子式
- C13H24O
- 平均分子量
- 196.33 g/mol
- 单同位素质量
- 196.18271539
COMPUTED
结构计算性质
- XLogP
- 4.1
- 极性表面积
- 17.1 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 7
- 重原子
- 14
- 形式电荷
- 0
- 复杂度
- 187
PROPERTIES
实验与物化性质
Density
0.865-0.875
Solubility
insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
234.00 °C. @ 760.00 mm Hg
234 °C
Refractive Index
1.449-1.455
Physical Description
Pale straw yellow or colourless oily liquid; sweet floral balsamic odour with a rose to woody quality
Kovats Retention Index
1329；1424
GHS
GHS分类
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (1 of 250) of reports.
Warning
H317 (99.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 250 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1 of 250 reports by companies.；There are 3 notifications provided by 249 of 250 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: 9-Undecen-2-one, 6,10-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 02-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16901
9-Undecen-2-one, 6,10-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Sens. 1B (100%)
Skin Sens. 1B (99.2%)
REGULATORY
法规信息
Regulatory Information
Chemical: 9-Undecen-2-one, 6,10-dimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 02-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16901
9-Undecen-2-one, 6,10-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
PHARMACOLOGY
药理信息
Cellular Locations
Extracellular；Membrane
USES
用途与制造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
ALIASES
名称与别名
6,10-Dimethylundec-9-en-2-oneCitronellylacetone3,4,5,6-TetrahydropseudoiononeTetrahydro-pseudo-ionone6,10-Dimethyl-9-undecen-2-one9-Undecen-2-one, 6,10-dimethyl-4433-36-7FEMA No. 3059BRN 1765213EINECS 224-634-46,10-Dimethylundecen-2-oneTETRAMERAN3DAE8640XJDTXSID701100094-01-00-03529 (Beilstein Handbook Reference)TETRAHYDRO-PSEUDO-IONONE [FHFI]RefChem:897159DTXCID1065263DTXSID50280077(+-)-TETRAHYDRO-PSEUDO-IONONE
REACTIONS
